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

C17H23NO3 — CID 43402226

IUPAC1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1CNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H23NO3/c1-13-7-3-4-8-14(13)12-18-15(19)11-17(16(20)21)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyATUCLYOZYILLRR-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.04
Rot. Bonds5

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

1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 43402226) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID43402226
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1CNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H23NO3/c1-13-7-3-4-8-14(13)12-18-15(19)11-17(16(20)21)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyATUCLYOZYILLRR-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43397115
1-[[[2-(2-methylphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81367155
1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43397053
N-[(2-methylphenyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107023566
1-amino-N-[(2-methylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119270631
1-methyl-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 134107417
1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43529529
1-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43399713
1-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63377776
1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396506
1-[2-(furan-2-ylmethylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396554
1-N,1-N'-bis[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974899

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 43402226) is 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is Cc1ccccc1CNC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ATUCLYOZYILLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-7-3-4-8-14(13)12-18-15(19)11-17(16(20)21)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43402226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).