2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid

C16H21NO4 — CID 103965490

IUPAC2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C16H21NO4/c18-11-16(8-4-1-5-9-16)10-17-14(19)12-6-2-3-7-13(12)15(20)21/h2-3,6-7,18H,1,4-5,8-11H2,(H,17,19)(H,20,21)
InChIKeyKEZQCBLMTXFLHY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds5

About 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid

2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid (PubChem CID 103965490) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid
PubChem CID103965490
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C16H21NO4/c18-11-16(8-4-1-5-9-16)10-17-14(19)12-6-2-3-7-13(12)15(20)21/h2-3,6-7,18H,1,4-5,8-11H2,(H,17,19)(H,20,21)
InChIKeyKEZQCBLMTXFLHY-UHFFFAOYSA-N
XLogP2.06
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]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

Related Compounds

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-iodobenzamide
CID 113294004
2,3-difluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 113293749
2,6-dihydroxy-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 103890643
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-phenylacetamide
CID 110416748
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
2,4-diamino-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 103965171
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dimethoxybenzamide
CID 115362436
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylfuran-3-carboxamide
CID 115362271
2-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-iodobenzamide
CID 107732018
4-bromo-2-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 115701402
2-amino-5-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 103967454
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,6-dimethylpyridine-3-carboxamide
CID 115701312

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid (CID 103965490) is 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCC1(CO)CCCCC1.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid?
The InChIKey is KEZQCBLMTXFLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-11-16(8-4-1-5-9-16)10-17-14(19)12-6-2-3-7-13(12)15(20)21/h2-3,6-7,18H,1,4-5,8-11H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid?
2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 103965490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).