1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C16H20ClNO3 — CID 43397115

IUPAC1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCc1ccccc1Cl
InChIInChI=1S/C16H20ClNO3/c17-13-7-3-2-6-12(13)11-18-14(19)10-16(15(20)21)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2,(H,18,19)(H,20,21)
InChIKeyNOAIEUNHXWBYJF-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.38
Rot. Bonds5

About 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 43397115) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID43397115
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCc1ccccc1Cl
InChIInChI=1S/C16H20ClNO3/c17-13-7-3-2-6-12(13)11-18-14(19)10-16(15(20)21)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2,(H,18,19)(H,20,21)
InChIKeyNOAIEUNHXWBYJF-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43402226
1-[[[2-(2-chlorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362454
1-(aminomethyl)-N-[(2-chlorophenyl)methyl]cyclopentane-1-carboxamide
CID 81484979
1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81166941
1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43529529
1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43397053
1-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63377776
1-[2-(furan-2-ylmethylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396554
2-(1-adamantyl)-N-[(2-chlorophenyl)methyl]acetamide
CID 8934558
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
1-[2-[(2-bromo-5-fluorophenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 61016742
N-[(2-chlorophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 619799

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 43397115) is 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)NCc1ccccc1Cl.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is NOAIEUNHXWBYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-13-7-3-2-6-12(13)11-18-14(19)10-16(15(20)21)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2,(H,18,19)(H,20,21).
What are the key properties of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43397115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).