2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide

C19H18N2O3 — CID 87011877

IUPAC2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)C(C#N)C(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C19H18N2O3/c1-12-7-8-16(13(2)9-12)18(22)17(11-20)19(23)21-14-5-4-6-15(10-14)24-3/h4-10,17H,1-3H3,(H,21,23)
InChIKeyFFXAGVSZXOLTKP-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.27
Rot. Bonds5

About 2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide

2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide (PubChem CID 87011877) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
PubChem CID87011877
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)C(C#N)C(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C19H18N2O3/c1-12-7-8-16(13(2)9-12)18(22)17(11-20)19(23)21-14-5-4-6-15(10-14)24-3/h4-10,17H,1-3H3,(H,21,23)
InChIKeyFFXAGVSZXOLTKP-UHFFFAOYSA-N
XLogP3.27
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.27
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-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 87012140
(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-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide
CID 51119454
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)urea
CID 6469067
2-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)acetamide
CID 56920709
2-cyano-N-(3,5-dimethylphenyl)-N'-(3-methylphenyl)propanediamide
CID 144523280
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
(2R)-2-cyano-5-(4-methoxyphenyl)-N-(3-methylphenyl)-3-oxopentanamide
CID 98450117
2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide
CID 51086424
2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide
CID 87011767

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide?
The IUPAC name of 2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide (CID 87011877) is 2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide is COc1cccc(NC(=O)C(C#N)C(=O)c2ccc(C)cc2C)c1.
What is the InChIKey of 2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide?
The InChIKey is FFXAGVSZXOLTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-7-8-16(13(2)9-12)18(22)17(11-20)19(23)21-14-5-4-6-15(10-14)24-3/h4-10,17H,1-3H3,(H,21,23).
What are the key properties of 2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide?
2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide has a molecular weight of 322.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 87011877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).