3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid

C17H23NO3 — CID 82322304

IUPAC3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)NC2CCCCC2)cc1
InChIInChI=1S/C17H23NO3/c1-12-7-9-13(10-8-12)17(21)15(11-16(19)20)18-14-5-3-2-4-6-14/h7-10,14-15,18H,2-6,11H2,1H3,(H,19,20)
InChIKeyZREBCAQJJGAGTN-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.94
Rot. Bonds6

About 3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid

3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 82322304) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID82322304
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)NC2CCCCC2)cc1
InChIInChI=1S/C17H23NO3/c1-12-7-9-13(10-8-12)17(21)15(11-16(19)20)18-14-5-3-2-4-6-14/h7-10,14-15,18H,2-6,11H2,1H3,(H,19,20)
InChIKeyZREBCAQJJGAGTN-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347449
3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 82322525
3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
CID 82322826
3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
CID 82322560
3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322744
3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 82322506
3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid
CID 82351068
N-cyclooctyl-4-methylbenzamide
CID 3995245
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
3-(cyclohexylamino)-3-phenylpropanoic acid
CID 82931876
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
CID 82098816

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid (CID 82322304) is 3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(=O)C(CC(=O)O)NC2CCCCC2)cc1.
What is the InChIKey of 3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is ZREBCAQJJGAGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-7-9-13(10-8-12)17(21)15(11-16(19)20)18-14-5-3-2-4-6-14/h7-10,14-15,18H,2-6,11H2,1H3,(H,19,20).
What are the key properties of 3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid?
3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82322304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).