(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide

C19H18N2O4 — CID 98450105

IUPAC(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2cccc(C)c2)cc1OC
InChIInChI=1S/C19H18N2O4/c1-12-5-4-6-14(9-12)21-19(23)15(11-20)18(22)13-7-8-16(24-2)17(10-13)25-3/h4-10,15H,1-3H3,(H,21,23)/t15-/m1/s1
InChIKeyGCXNPQKUHBSTEB-OAHLLOKOSA-N
MW338.36 g/mol
LogP2.97
Rot. Bonds6

About (2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide

(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide (PubChem CID 98450105) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
PubChem CID98450105
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2cccc(C)c2)cc1OC
InChIInChI=1S/C19H18N2O4/c1-12-5-4-6-14(9-12)21-19(23)15(11-20)18(22)13-7-8-16(24-2)17(10-13)25-3/h4-10,15H,1-3H3,(H,21,23)/t15-/m1/s1
InChIKeyGCXNPQKUHBSTEB-OAHLLOKOSA-N
XLogP2.97
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.97
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

3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)-3-oxopropanamide
CID 47052906
(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
2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 122133150
2-cyano-N-(3,5-dimethylphenyl)-N'-(3-methylphenyl)propanediamide
CID 144523280
2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011877
(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932
2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide
CID 51086424
(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide
CID 98450088
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811489
(2R)-2-cyano-5-(4-methoxyphenyl)-N-(3-methylphenyl)-3-oxopentanamide
CID 98450117

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide (CID 98450105) is (2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide is COc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2cccc(C)c2)cc1OC.
What is the InChIKey of (2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide?
The InChIKey is GCXNPQKUHBSTEB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-5-4-6-14(9-12)21-19(23)15(11-20)18(22)13-7-8-16(24-2)17(10-13)25-3/h4-10,15H,1-3H3,(H,21,23)/t15-/m1/s1.
What are the key properties of (2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide?
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide has a molecular weight of 338.36 g/mol, XLogP of 2.97, 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-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 98450105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).