1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

C16H20ClNO3 — CID 115440820

IUPAC1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)c2ccccc2Cl)(C(=O)O)CC1
InChIInChI=1S/C16H20ClNO3/c1-11-6-8-16(9-7-11,15(20)21)10-18-14(19)12-4-2-3-5-13(12)17/h2-5,11H,6-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyJMMKODPOIDNXKO-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.35
Rot. Bonds4

About 1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115440820) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115440820
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)c2ccccc2Cl)(C(=O)O)CC1
InChIInChI=1S/C16H20ClNO3/c1-11-6-8-16(9-7-11,15(20)21)10-18-14(19)12-4-2-3-5-13(12)17/h2-5,11H,6-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyJMMKODPOIDNXKO-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62526979
4-methyl-1-[[(4-methylthiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440888
1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440865
1-[[(4-chloropyridine-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440851
1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103400251
1-[[(2-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115432966
1-[[[2-(2-chlorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362454
1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440842
2-chloro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 847347
1-[[(3-chloropyridine-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113309086
4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 113310364
1-[[(2,5-dichlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369097

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115440820) is 1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)c2ccccc2Cl)(C(=O)O)CC1.
What is the InChIKey of 1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is JMMKODPOIDNXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11-6-8-16(9-7-11,15(20)21)10-18-14(19)12-4-2-3-5-13(12)17/h2-5,11H,6-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115440820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).