(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide

C19H18N2O2 — CID 96570961

IUPAC(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
SMILESCCc1ccc(C(=O)[C@H](C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H18N2O2/c1-2-14-8-10-16(11-9-14)18(22)17(12-20)19(23)21-13-15-6-4-3-5-7-15/h3-11,17H,2,13H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyHTHPTCYEXKYNQQ-KRWDZBQOSA-N
MW306.37 g/mol
LogP2.89
Rot. Bonds6

About (2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide

(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide (PubChem CID 96570961) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
PubChem CID96570961
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
SMILESCCc1ccc(C(=O)[C@H](C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H18N2O2/c1-2-14-8-10-16(11-9-14)18(22)17(12-20)19(23)21-13-15-6-4-3-5-7-15/h3-11,17H,2,13H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyHTHPTCYEXKYNQQ-KRWDZBQOSA-N
XLogP2.89
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.89
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

N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
CID 51086366
(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide
CID 24808388
(2R)-N-benzyl-2-cyano-3-oxo-5-phenylpentanamide
CID 94812739
N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide
CID 98139400
1-N-benzyl-4-N-(4-ethylphenyl)benzene-1,4-dicarboxamide
CID 109046714
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
2-cyano-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 62878754
(2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide
CID 98359245
N-[(4-ethylphenyl)methyl]-2-sulfanylpropanamide
CID 107037283

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide?
The IUPAC name of (2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide (CID 96570961) is (2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide?
The canonical SMILES for (2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide is CCc1ccc(C(=O)[C@H](C#N)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide?
The InChIKey is HTHPTCYEXKYNQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-2-14-8-10-16(11-9-14)18(22)17(12-20)19(23)21-13-15-6-4-3-5-7-15/h3-11,17H,2,13H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide?
(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide has a molecular weight of 306.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide is sourced from PubChem (CID 96570961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).