3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid

C16H22N2O3 — CID 64741972

IUPAC3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid
SMILESCCC1CCCC(NC(=O)Nc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H22N2O3/c1-2-11-5-3-7-13(9-11)17-16(21)18-14-8-4-6-12(10-14)15(19)20/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyDEIUEGZSEVKPAV-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.48
Rot. Bonds4

About 3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid

3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid (PubChem CID 64741972) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid
PubChem CID64741972
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid
SMILESCCC1CCCC(NC(=O)Nc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H22N2O3/c1-2-11-5-3-7-13(9-11)17-16(21)18-14-8-4-6-12(10-14)15(19)20/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyDEIUEGZSEVKPAV-UHFFFAOYSA-N
XLogP3.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
3-(aminomethyl)-N-(3-ethylcyclohexyl)benzamide
CID 64748016
3-[(3-ethyl-2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64914030
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
2-[(3-ethylcyclohexyl)amino]-N-(3-methylphenyl)acetamide
CID 64742409
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
cis-(1R,3S)-3-[(3-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320365
1-[(1R,3R)-3-methylcyclohexyl]-3-phenylurea
CID 41098100
N-[3-(cycloheptylcarbamoylamino)phenyl]propanamide
CID 47033628
3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042817
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid (CID 64741972) is 3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid is CCC1CCCC(NC(=O)Nc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid?
The InChIKey is DEIUEGZSEVKPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-11-5-3-7-13(9-11)17-16(21)18-14-8-4-6-12(10-14)15(19)20/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid?
3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylcyclohexyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 64741972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).