1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
PubChem CID: 57339424
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| Compound Synonyms | CHEMBL2159512, 1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea, BDBM50393795, Q27458603, C13 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCC1CCCCC1)CC1CCCCC1 |
| Deep Smiles | O=CNcccccc6)))))))NCCCNCcccCl)ccc6)Cl |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(NCCCNCC1CCCCC1)NC1CCCCC1 |
| Classyfire Subclass | N-phenylureas |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H19Cl2N3O |
| Scaffold Graph Node Bond Level | O=C(NCCCNCc1ccccc1)Nc1ccccc1 |
| Inchi Key | FFIHIYODYIKHMJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | c13 |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, cCl, cNC(=O)NC |
| Compound Name | 1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea |
| Exact Mass | 351.091 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.091 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 352.3 |
| 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/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23) |
| Smiles | C1=CC=C(C=C1)NC(=O)NCCCNCC2=CC(=CC(=C2)Cl)Cl |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050208