3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid

C16H21NO3 — CID 61447304

IUPAC3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid
SMILESCC1CCCC(N(C)C(=O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H21NO3/c1-11-5-3-8-14(9-11)17(2)15(18)12-6-4-7-13(10-12)16(19)20/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,19,20)
InChIKeyQRKNOOLSRJUGRL-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.04
Rot. Bonds3

About 3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid

3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid (PubChem CID 61447304) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid
PubChem CID61447304
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid
SMILESCC1CCCC(N(C)C(=O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H21NO3/c1-11-5-3-8-14(9-11)17(2)15(18)12-6-4-7-13(10-12)16(19)20/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,19,20)
InChIKeyQRKNOOLSRJUGRL-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-methyl-N-(3-methylcyclohexyl)benzamide;hydrochloride
CID 119717318
N-[(3R)-3-[benzoyl(methyl)amino]cyclohexyl]-N-methylbenzamide
CID 143430707
4-fluoro-N,3-dimethyl-N-(3-methylcyclohexyl)benzamide
CID 63213240
4-fluoro-N-methyl-N-(3-methylcyclohexyl)-3-sulfanylbenzamide
CID 107024734
4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 61446292
N-cyclopentyl-3-hydroxy-N-methylbenzamide
CID 43243153
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylcyclohexyl)benzamide
CID 76904321
3-bromo-N-cyclopentyl-N-methylbenzamide
CID 43213208
4-(ethylamino)-N-methyl-N-(3-methylcyclohexyl)benzamide
CID 62179470
2-[methyl-(3-methylcyclohexyl)amino]-1-phenylethanone
CID 61446014
N-cyclobutyl-N-methyl-3-(methylamino)benzamide
CID 115160881
3-bromo-N-cyclohexyl-N-methylbenzamide
CID 19166286

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid (CID 61447304) is 3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid is CC1CCCC(N(C)C(=O)c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid?
The InChIKey is QRKNOOLSRJUGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-5-3-8-14(9-11)17(2)15(18)12-6-4-7-13(10-12)16(19)20/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid?
3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(3-methylcyclohexyl)carbamoyl]benzoic acid is sourced from PubChem (CID 61447304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).