2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid

C17H23NO3 — CID 64812084

IUPAC2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1CCC(=O)NC1CCCCC1C(=O)O
InChIInChI=1S/C17H23NO3/c1-12-6-2-3-7-13(12)10-11-16(19)18-15-9-5-4-8-14(15)17(20)21/h2-3,6-7,14-15H,4-5,8-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyFCMQNEOSZDJZDS-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.69
Rot. Bonds5

About 2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid

2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 64812084) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID64812084
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1CCC(=O)NC1CCCCC1C(=O)O
InChIInChI=1S/C17H23NO3/c1-12-6-2-3-7-13(12)10-11-16(19)18-15-9-5-4-8-14(15)17(20)21/h2-3,6-7,14-15H,4-5,8-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyFCMQNEOSZDJZDS-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
2-[[methyl-[(2-methylphenyl)methyl]carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 64817499
3-(2-methylphenyl)-N-(3-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120556745
2-[3-(4-phenylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 126584625
N-(2-carbamothioylcyclopentyl)-2-(2-methylphenyl)acetamide
CID 62957100
3-(2-methylphenyl)-N-(4-oxocyclohexyl)propanamide
CID 62365696
trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 95363924
N-(2-methylcyclohexyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]propanamide
CID 20900033
N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide
CID 133113007
N-[(1R,2R)-2-aminocyclohexyl]-2-(2-methylphenyl)acetamide
CID 93452351
N-(azetidin-3-yl)-3-(2-methylphenyl)propanamide
CID 66186748
2-[[2-(2-chlorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 64812051

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid (CID 64812084) is 2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid is Cc1ccccc1CCC(=O)NC1CCCCC1C(=O)O.
What is the InChIKey of 2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FCMQNEOSZDJZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-6-2-3-7-13(12)10-11-16(19)18-15-9-5-4-8-14(15)17(20)21/h2-3,6-7,14-15H,4-5,8-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64812084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).