Methyl 2-[(2-acetyloxyphenyl)methyl-[2-[(2-acetyloxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate
PubChem CID: 44273839
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| Compound Synonyms | CHEMBL21231 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C(CCCC1CCCCC1)CCC1CCCCC1 |
| Deep Smiles | COC=O)CNCcccccc6OC=O)C))))))))))CCNCcccccc6OC=O)C))))))))))CC=O)OC |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC(CNCCNCC2CCCCC2)CC1 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[(2-acetyloxyphenyl)methyl-[2-[(2-acetyloxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32N2O8 |
| Scaffold Graph Node Bond Level | c1ccc(CNCCNCc2ccccc2)cc1 |
| Inchi Key | OJURWUUOVGOHJZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | dimethyl ester |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=O, cOC(C)=O |
| Compound Name | Methyl 2-[(2-acetyloxyphenyl)methyl-[2-[(2-acetyloxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate |
| Exact Mass | 500.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.216 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 500.5 |
| 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/C26H32N2O8/c1-19(29)35-23-11-7-5-9-21(23)15-27(17-25(31)33-3)13-14-28(18-26(32)34-4)16-22-10-6-8-12-24(22)36-20(2)30/h5-12H,13-18H2,1-4H3 |
| Smiles | CC(=O)OC1=CC=CC=C1CN(CCN(CC2=CC=CC=C2OC(=O)C)CC(=O)OC)CC(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Barringtonia Acutangula (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:ISBN:9788185042053