Dimethyl 4-methyl-1,3-phenylenedicarbamate
PubChem CID: 235307
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| Compound Synonyms | Obtucarbamate A, 6935-99-5, methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate, Dimethyl (4-methyl-1,3-phenylene)dicarbamate, DIMETHYL 4-METHYL-1,3-PHENYLENEDICARBAMATE, ObtucarbamateA, MLS000090026, SCHEMBL716888, CHEMBL1872292, dimethyl toluene-2,4-dicarbamate, DTXSID80284285, methyl 3-[(methoxycarbonyl)amino]-4-methylphenylcarbamate, CNPWIVIIZHULCN-UHFFFAOYSA-N, HMS2506H12, GAA93599, HY-N3163, NSC36549, NSC-36549, 2,4-bis(methoxycarbonylamino) toluene, AKOS001636382, AC-34179, DA-76365, MS-23387, SMR000024644, CS-0023402, Dimethyl (4-methyl-1,3-phenylene)biscarbamate, G12081, SR-01000110644, SR-01000110644-1, B2703-476540, methyl N-{3-[(methoxycarbonyl)amino]-4-methylphenyl}carbamate, (3-methoxycarbonylamino-4-methyl-phenyl)-carbamic acid methyl ester, 684-846-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | COC=O)Ncccccc6)NC=O)OC)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylcarbamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14N2O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | CNPWIVIIZHULCN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | obtucarbamates a |
| Esol Class | Very soluble |
| Functional Groups | cNC(=O)OC |
| Compound Name | Dimethyl 4-methyl-1,3-phenylenedicarbamate |
| Exact Mass | 238.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.095 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14N2O4/c1-7-4-5-8(12-10(14)16-2)6-9(7)13-11(15)17-3/h4-6H,1-3H3,(H,12,14)(H,13,15) |
| Smiles | CC1=C(C=C(C=C1)NC(=O)OC)NC(=O)OC |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
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FOUND_INto/from Chamaecyparis Obtusa (Plant) Rel Props:Reference:ISBN:9788172362089