(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide

C15H18N2O2 — CID 98450088

IUPAC(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide
SMILESCc1cccc(NC(=O)[C@@H](C#N)C(=O)CC(C)C)c1
InChIInChI=1S/C15H18N2O2/c1-10(2)7-14(18)13(9-16)15(19)17-12-6-4-5-11(3)8-12/h4-6,8,10,13H,7H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyUFZJWNSVNRNIAA-ZDUSSCGKSA-N
MW258.32 g/mol
LogP2.69
Rot. Bonds5

About (2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide

(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide (PubChem CID 98450088) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide
PubChem CID98450088
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide
SMILESCc1cccc(NC(=O)[C@@H](C#N)C(=O)CC(C)C)c1
InChIInChI=1S/C15H18N2O2/c1-10(2)7-14(18)13(9-16)15(19)17-12-6-4-5-11(3)8-12/h4-6,8,10,13H,7H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyUFZJWNSVNRNIAA-ZDUSSCGKSA-N
XLogP2.69
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.69
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

2-cyano-N-(3,5-dimethylphenyl)-N'-(3-methylphenyl)propanediamide
CID 144523280
2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide
CID 51086424
2-cyano-3-cyclopentyl-N-(3-methylphenyl)-3-oxopropanamide
CID 47275634
(2R)-2-cyano-5-(4-methoxyphenyl)-N-(3-methylphenyl)-3-oxopentanamide
CID 98450117
2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
CID 54024914
ethane;2-methyl-N-(3-methylphenyl)propanamide
CID 163229096
(2S)-2-amino-4-methyl-N-(3-methylphenyl)pentanamide
CID 22691033
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 122133150
4-amino-2-methyl-N-(3-methylphenyl)butanamide
CID 80542067
(Z,2S)-2-cyano-5-(5-methylfuran-2-yl)-N-(3-methylphenyl)-3-oxopent-4-enamide
CID 98548768
(2S)-2-(methylamino)-N-(3-methylphenyl)propanamide
CID 59393630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide?
The IUPAC name of (2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide (CID 98450088) is (2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide.
What is the SMILES notation for (2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide?
The canonical SMILES for (2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide is Cc1cccc(NC(=O)[C@@H](C#N)C(=O)CC(C)C)c1.
What is the InChIKey of (2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide?
The InChIKey is UFZJWNSVNRNIAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(2)7-14(18)13(9-16)15(19)17-12-6-4-5-11(3)8-12/h4-6,8,10,13H,7H2,1-3H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide?
(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide has a molecular weight of 258.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide is sourced from PubChem (CID 98450088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).