(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide

C18H16N2O4 — CID 98450161

IUPAC(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
SMILESCOc1cc(OC)cc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H16N2O4/c1-23-14-8-12(9-15(10-14)24-2)17(21)16(11-19)18(22)20-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyTXNJZOYYRBXNOA-MRXNPFEDSA-N
MW324.34 g/mol
LogP2.66
Rot. Bonds6

About (2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide

(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide (PubChem CID 98450161) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
PubChem CID98450161
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
SMILESCOc1cc(OC)cc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H16N2O4/c1-23-14-8-12(9-15(10-14)24-2)17(21)16(11-19)18(22)20-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyTXNJZOYYRBXNOA-MRXNPFEDSA-N
XLogP2.66
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
CID 51086366
(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
CID 98142107
(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 98449975
2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
(2R)-2-(3,5-dimethoxyanilino)-N-phenylpropanamide
CID 40938038
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
2-cyano-3-(5-methoxy-1-methylindazol-3-yl)-3-oxo-N-phenylpropanamide
CID 54350555
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011877
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide?
The IUPAC name of (2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide (CID 98450161) is (2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide?
The canonical SMILES for (2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide is COc1cc(OC)cc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2)c1.
What is the InChIKey of (2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide?
The InChIKey is TXNJZOYYRBXNOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-14-8-12(9-15(10-14)24-2)17(21)16(11-19)18(22)20-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,20,22)/t16-/m1/s1.
What are the key properties of (2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide?
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide has a molecular weight of 324.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 98450161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).