3-[1-Benzyl-3-(4-cyano-phenyl)-ureidomethyl]-benzoic acid methyl ester
Basic information
- Standard SMILES
COC(=O)c1cccc(CN(Cc2ccccc2)C(=O)Nc2ccc(C#N)cc2)c1- InChIKey
HSEOVRZDUXVMBC-UHFFFAOYSA-N- Molecular formula
- C24H21N3O3
- Average molar mass
- 399.4 g/mol
- Monoisotopic mass
- 399.15829154
Names & identifiers
- Preferred name
- 3-[1-Benzyl-3-(4-cyano-phenyl)-ureidomethyl]-benzoic acid methyl ester
- IUPAC
- methyl 3-[[benzyl-[(4-cyanophenyl)carbamoyl]amino]methyl]benzoate
Names & synonyms
SCHEMBL306859HSEOVRZDUXVMBC-UHFFFAOYSA-N3-[1-benzyl-3-(4-cyano-phenyl)-ureidomethyl]-benzoic acid methyl ester
Database identifiers
- PubChem CID
- 59190886
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 82.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 614
Related reactions
4 records
Compound notes
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