(2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide

C18H15ClN2O2 — CID 96570962

IUPAC(2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide
SMILESCc1ccc(CC(=O)[C@H](C#N)C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C18H15ClN2O2/c1-12-6-8-13(9-7-12)10-17(22)14(11-20)18(23)21-16-5-3-2-4-15(16)19/h2-9,14H,10H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyXEAIXYICWIKIAM-AWEZNQCLSA-N
MW326.78 g/mol
LogP3.54
Rot. Bonds5

About (2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide

(2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide (PubChem CID 96570962) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is (2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide
PubChem CID96570962
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name(2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide
SMILESCc1ccc(CC(=O)[C@H](C#N)C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C18H15ClN2O2/c1-12-6-8-13(9-7-12)10-17(22)14(11-20)18(23)21-16-5-3-2-4-15(16)19/h2-9,14H,10H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyXEAIXYICWIKIAM-AWEZNQCLSA-N
XLogP3.54
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide
CID 96570954
(2R)-N-(2-chlorophenyl)-2-cyano-4-(2-methoxyphenyl)-3-oxobutanamide
CID 98450255
(2R)-N-(2-chlorophenyl)-2-cyano-3-oxo-5-phenylpentanamide
CID 98450225
N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
CID 51119464
(2R)-N-(2-chlorophenyl)-2-cyano-3-cyclohexyl-3-oxopropanamide
CID 98450230
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 9145607
1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
CID 61124405
N-(2-chlorophenyl)-2-(4-methylphenoxy)propanamide
CID 2983629
N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide
CID 91896064
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
(2S)-2-cyano-N-(2-methoxyphenyl)-3-(4-methylphenyl)propanamide
CID 763342
2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503456

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide?
The IUPAC name of (2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide (CID 96570962) is (2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for (2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide?
The canonical SMILES for (2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide is Cc1ccc(CC(=O)[C@H](C#N)C(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of (2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide?
The InChIKey is XEAIXYICWIKIAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-12-6-8-13(9-7-12)10-17(22)14(11-20)18(23)21-16-5-3-2-4-15(16)19/h2-9,14H,10H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide?
(2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide has a molecular weight of 326.78 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 96570962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).