4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid

C16H20ClNO4 — CID 120674248

IUPAC4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(N(C)C(=O)C2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C16H20ClNO4/c1-18(12-7-8-14(22-2)13(17)9-12)15(19)10-3-5-11(6-4-10)16(20)21/h7-11H,3-6H2,1-2H3,(H,20,21)
InChIKeyNKBMVXCWUDVMNV-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.20
Rot. Bonds4

About 4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674248) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674248
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(N(C)C(=O)C2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C16H20ClNO4/c1-18(12-7-8-14(22-2)13(17)9-12)15(19)10-3-5-11(6-4-10)16(20)21/h7-11H,3-6H2,1-2H3,(H,20,21)
InChIKeyNKBMVXCWUDVMNV-UHFFFAOYSA-N
XLogP3.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(3-chloro-4-methoxyphenyl)-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119807515
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3,4-dimethylphenyl)-N-methylpiperidine-4-carboxamide
CID 100800008
4-[(2-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63782486
1-amino-N-(3-chloro-4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119807505
4-[methyl(phenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55237916
2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221377
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)-N-methylpiperidine-4-carboxamide
CID 100799999
N-(3-chloro-4-methoxyphenyl)-N-methyl-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119337207
N-(3-fluoro-4-methoxyphenyl)-N-methylpiperidine-4-carboxamide
CID 115159991
4-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 107737513
1-amino-N-(3-chloro-4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide
CID 119337228
N-(3,4-dichlorophenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 140562387

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120674248) is 4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid is COc1ccc(N(C)C(=O)C2CCC(C(=O)O)CC2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NKBMVXCWUDVMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-18(12-7-8-14(22-2)13(17)9-12)15(19)10-3-5-11(6-4-10)16(20)21/h7-11H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).