(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide

C18H16N2O3 — CID 98449975

IUPAC(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H16N2O3/c1-12-6-8-13(9-7-12)17(21)16(11-19)18(22)20-14-4-3-5-15(10-14)23-2/h3-10,16H,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyKTVLBRFPVXWTJG-INIZCTEOSA-N
MW308.34 g/mol
LogP2.96
Rot. Bonds5

About (2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide

(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide (PubChem CID 98449975) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
PubChem CID98449975
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H16N2O3/c1-12-6-8-13(9-7-12)17(21)16(11-19)18(22)20-14-4-3-5-15(10-14)23-2/h3-10,16H,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyKTVLBRFPVXWTJG-INIZCTEOSA-N
XLogP2.96
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382
2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011877
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 2709764
2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide
CID 51119454
2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011914
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 87012140
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2942646
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)-3-oxopropanamide
CID 47052906
(2R)-2-cyano-3-[(1R)-cyclohex-3-en-1-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
CID 98449969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide (CID 98449975) is (2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide is COc1cccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(C)cc2)c1.
What is the InChIKey of (2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide?
The InChIKey is KTVLBRFPVXWTJG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-6-8-13(9-7-12)17(21)16(11-19)18(22)20-14-4-3-5-15(10-14)23-2/h3-10,16H,1-2H3,(H,20,22)/t16-/m0/s1.
What are the key properties of (2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide?
(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide has a molecular weight of 308.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 98449975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).