2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid

C17H23NO3 — CID 115923821

IUPAC2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
SMILESCC1CCCC(NC(=O)Cc2ccccc2C(=O)O)C1C
InChIInChI=1S/C17H23NO3/c1-11-6-5-9-15(12(11)2)18-16(19)10-13-7-3-4-8-14(13)17(20)21/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCHLVVVFLFIOTTI-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.87
Rot. Bonds4

About 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid

2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid (PubChem CID 115923821) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
PubChem CID115923821
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
SMILESCC1CCCC(NC(=O)Cc2ccccc2C(=O)O)C1C
InChIInChI=1S/C17H23NO3/c1-11-6-5-9-15(12(11)2)18-16(19)10-13-7-3-4-8-14(13)17(20)21/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCHLVVVFLFIOTTI-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 103932697
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 104601603
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-quinolin-8-ylacetamide
CID 98701498
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-thiophen-2-ylacetamide
CID 27235346
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 11926069
2-chloro-N-[3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 11920005
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid (CID 115923821) is 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid is CC1CCCC(NC(=O)Cc2ccccc2C(=O)O)C1C.
What is the InChIKey of 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is CHLVVVFLFIOTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-6-5-9-15(12(11)2)18-16(19)10-13-7-3-4-8-14(13)17(20)21/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 115923821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).