4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid

C18H22N2O3 — CID 119107571

IUPAC4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)(C(=O)Nc1cccc(C#N)c1)C1CCCCC1
InChIInChI=1S/C18H22N2O3/c1-18(11-16(21)22,14-7-3-2-4-8-14)17(23)20-15-9-5-6-13(10-15)12-19/h5-6,9-10,14H,2-4,7-8,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyOEWJNLFNWSZJPN-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.56
Rot. Bonds5

About 4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid

4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid (PubChem CID 119107571) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
PubChem CID119107571
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)(C(=O)Nc1cccc(C#N)c1)C1CCCCC1
InChIInChI=1S/C18H22N2O3/c1-18(11-16(21)22,14-7-3-2-4-8-14)17(23)20-15-9-5-6-13(10-15)12-19/h5-6,9-10,14H,2-4,7-8,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyOEWJNLFNWSZJPN-UHFFFAOYSA-N
XLogP3.56
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773752
3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107601
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
[2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265356
3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid
CID 119107635
N'-(3-cyanophenyl)-N-cyclopentylpropanediamide
CID 108942303
N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
CID 108965790

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid (CID 119107571) is 4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)(C(=O)Nc1cccc(C#N)c1)C1CCCCC1.
What is the InChIKey of 4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The InChIKey is OEWJNLFNWSZJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(11-16(21)22,14-7-3-2-4-8-14)17(23)20-15-9-5-6-13(10-15)12-19/h5-6,9-10,14H,2-4,7-8,11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 119107571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).