2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid

C21H22N2O5 — CID 71506773

IUPAC2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid
SMILESNC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2C(=O)O)c1
InChIInChI=1S/C21H22N2O5/c22-19(24)14-6-4-5-13(11-14)18-12-16(9-10-17(18)20(25)26)28-21(27)23-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2,(H2,22,24)(H,23,27)(H,25,26)
InChIKeyAULKPZNWLYQSOL-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.57
Rot. Bonds5

About 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid

2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid (PubChem CID 71506773) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid.

Molecular Properties

Compound Name2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid
PubChem CID71506773
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid
SMILESNC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2C(=O)O)c1
InChIInChI=1S/C21H22N2O5/c22-19(24)14-6-4-5-13(11-14)18-12-16(9-10-17(18)20(25)26)28-21(27)23-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2,(H2,22,24)(H,23,27)(H,25,26)
InChIKeyAULKPZNWLYQSOL-UHFFFAOYSA-N
XLogP3.57
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid?
The IUPAC name of 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid (CID 71506773) is 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid.
What is the SMILES notation for 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid?
The canonical SMILES for 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid is NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2C(=O)O)c1.
What is the InChIKey of 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid?
The InChIKey is AULKPZNWLYQSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c22-19(24)14-6-4-5-13(11-14)18-12-16(9-10-17(18)20(25)26)28-21(27)23-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2,(H2,22,24)(H,23,27)(H,25,26).
What are the key properties of 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid?
2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoylphenyl)-4-(cyclohexylcarbamoyloxy)benzoic acid is sourced from PubChem (CID 71506773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).