3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

C16H22N2O3 — CID 61290337

IUPAC3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)N(C)c2ccccc2)(C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-12-7-6-10-16(11-12,14(19)20)17-15(21)18(2)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNDFSHINISVVECI-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.87
Rot. Bonds3

About 3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 61290337) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID61290337
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)N(C)c2ccccc2)(C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-12-7-6-10-16(11-12,14(19)20)17-15(21)18(2)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNDFSHINISVVECI-UHFFFAOYSA-N
XLogP2.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61295031
1-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 62856425
3-methyl-1-[[methyl(2-methylpropyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61294474
1-[[(4-fluorophenyl)-methylcarbamoyl]amino]cyclobutane-1-carboxylic acid
CID 81163040
1-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 107737300
1-[[ethyl(propyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61294281
1-[(4-ethylbenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291254
1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 114991619
1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 107971328
1-[[butyl(cyclopropyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61443998
1-methyl-1-phenyl-3-(1-phenylcyclobutyl)urea
CID 110469555
1-[(2-amino-3-methylbutanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61293194

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 61290337) is 3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)N(C)c2ccccc2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NDFSHINISVVECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-7-6-10-16(11-12,14(19)20)17-15(21)18(2)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61290337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).