4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid

C17H22ClNO3 — CID 120672699

IUPAC4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(Cc1cccc(Cl)c1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22ClNO3/c1-2-19(11-12-4-3-5-15(18)10-12)16(20)13-6-8-14(9-7-13)17(21)22/h3-5,10,13-14H,2,6-9,11H2,1H3,(H,21,22)
InChIKeyQKGWWYQVFIQRAK-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.58
Rot. Bonds5

About 4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672699) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672699
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(Cc1cccc(Cl)c1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22ClNO3/c1-2-19(11-12-4-3-5-15(18)10-12)16(20)13-6-8-14(9-7-13)17(21)22/h3-5,10,13-14H,2,6-9,11H2,1H3,(H,21,22)
InChIKeyQKGWWYQVFIQRAK-UHFFFAOYSA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(3-chlorophenyl)methyl]-N-ethylcyclohexane-1-carboxamide
CID 64824765
3-[ethyl-[(3-fluorophenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103550301
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
1-N-benzyl-1-N-ethyl-4-N,4-N-dipropylcyclohexane-1,4-dicarboxamide
CID 109148640
N-[(3-chlorophenyl)methyl]-2-(cyclopropylamino)-N-ethylacetamide
CID 54871025
4-amino-N-[(3-chlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 54868902
(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 2056160
N-[(3-chlorophenyl)methyl]-N-ethyl-2,2-difluoroacetamide
CID 103514771
1-[(3-chlorophenyl)methyl]-3,3-diethyl-1-methylurea
CID 115618548
3-amino-N-ethyl-N-[(3-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66010420
N-benzyl-1-[(4-chlorophenyl)methyl]-N-ethylpiperidine-4-carboxamide;oxalic acid
CID 2903464
2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
CID 80996487

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672699) is 4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid is CCN(Cc1cccc(Cl)c1)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QKGWWYQVFIQRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-2-19(11-12-4-3-5-15(18)10-12)16(20)13-6-8-14(9-7-13)17(21)22/h3-5,10,13-14H,2,6-9,11H2,1H3,(H,21,22).
What are the key properties of 4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 323.82 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).