2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid

C17H23NO3 — CID 104601603

IUPAC2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
SMILESCC1CCC(NC(=O)Cc2ccccc2C(=O)O)CC1C
InChIInChI=1S/C17H23NO3/c1-11-7-8-14(9-12(11)2)18-16(19)10-13-5-3-4-6-15(13)17(20)21/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYHYJDXUZVUCIMJ-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.87
Rot. Bonds4

About 2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid

2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid (PubChem CID 104601603) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
PubChem CID104601603
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
SMILESCC1CCC(NC(=O)Cc2ccccc2C(=O)O)CC1C
InChIInChI=1S/C17H23NO3/c1-11-7-8-14(9-12(11)2)18-16(19)10-13-5-3-4-6-15(13)17(20)21/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYHYJDXUZVUCIMJ-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-[[(3,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103253362
2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 115923821
N-(3,4-dimethylcyclohexyl)-2-(1H-indol-3-yl)acetamide
CID 64742201
N-(3,4-dimethylcyclohexyl)-2-(4-sulfanylphenyl)acetamide
CID 107030998
2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid
CID 104601586
N-(3,4-dimethylcyclohexyl)-2-sulfanylbenzamide
CID 107031002
3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 64742565
(2R)-2-amino-N-(3,4-dimethylcyclohexyl)-3-phenylpropanamide
CID 64741348
2-(2-hydroxyphenyl)-N-(3-methylcyclopentyl)acetamide
CID 114546911
2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103254565
phenyl N-(3,4-dimethylcyclohexyl)carbamate
CID 64747807
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid (CID 104601603) is 2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid is CC1CCC(NC(=O)Cc2ccccc2C(=O)O)CC1C.
What is the InChIKey of 2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is YHYJDXUZVUCIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-7-8-14(9-12(11)2)18-16(19)10-13-5-3-4-6-15(13)17(20)21/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
2-[2-[(3,4-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-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).