N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide

C19H18N2O4 — CID 51086366

IUPACN-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
SMILESCOc1cc(OC)cc(C(=O)C(C#N)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H18N2O4/c1-24-15-8-14(9-16(10-15)25-2)18(22)17(11-20)19(23)21-12-13-6-4-3-5-7-13/h3-10,17H,12H2,1-2H3,(H,21,23)
InChIKeyMGPHHBVOLSDIKV-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.34
Rot. Bonds7

About N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide

N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide (PubChem CID 51086366) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
PubChem CID51086366
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC NameN-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
SMILESCOc1cc(OC)cc(C(=O)C(C#N)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H18N2O4/c1-24-15-8-14(9-16(10-15)25-2)18(22)17(11-20)19(23)21-12-13-6-4-3-5-7-13/h3-10,17H,12H2,1-2H3,(H,21,23)
InChIKeyMGPHHBVOLSDIKV-UHFFFAOYSA-N
XLogP2.34
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
CID 96570961
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide
CID 24808388
N-benzyl-2-(3-methoxyphenoxy)butanamide
CID 13206446
(2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 98342594
(2R)-N-benzyl-2-cyano-3-oxo-5-phenylpentanamide
CID 94812739
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 22954105

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide?
The IUPAC name of N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide (CID 51086366) is N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide?
The canonical SMILES for N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide is COc1cc(OC)cc(C(=O)C(C#N)C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide?
The InChIKey is MGPHHBVOLSDIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-24-15-8-14(9-16(10-15)25-2)18(22)17(11-20)19(23)21-12-13-6-4-3-5-7-13/h3-10,17H,12H2,1-2H3,(H,21,23).
What are the key properties of N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide?
N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide has a molecular weight of 338.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 51086366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).