4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid

C16H22N2O3 — CID 61198764

IUPAC4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NC1CCCC(C)C1
InChIInChI=1S/C16H22N2O3/c1-10-4-3-5-13(8-10)17-16(21)18-14-9-12(15(19)20)7-6-11(14)2/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyFBUDYVWJZJSCOO-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.39
Rot. Bonds3

About 4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid

4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid (PubChem CID 61198764) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
PubChem CID61198764
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NC1CCCC(C)C1
InChIInChI=1S/C16H22N2O3/c1-10-4-3-5-13(8-10)17-16(21)18-14-9-12(15(19)20)7-6-11(14)2/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyFBUDYVWJZJSCOO-UHFFFAOYSA-N
XLogP3.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclobutyl-3-(2-methyl-5-prop-1-en-2-ylphenyl)urea
CID 143698611
3-[(2-hydroxycyclohexyl)carbamoylamino]-4-methylbenzoic acid
CID 62360558
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
CID 61182175
4-methyl-N-[(1R,3R)-3-methylcyclohexyl]benzamide
CID 41098153
4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467373
3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid
CID 62331665
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63663220
1-[(1R,3R)-3-methylcyclohexyl]-3-phenylurea
CID 41098100
4-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43317213
N-(3-methylcyclohexyl)-4-[4-[(3-methylcyclohexyl)carbamoyl]phenyl]benzamide
CID 66710031
1-(3-methylcyclohexyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 47031918

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid (CID 61198764) is 4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)NC1CCCC(C)C1.
What is the InChIKey of 4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid?
The InChIKey is FBUDYVWJZJSCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-4-3-5-13(8-10)17-16(21)18-14-9-12(15(19)20)7-6-11(14)2/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid?
4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 61198764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).