2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide

C13H14Cl2N2O3 — CID 57192322

IUPAC2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(C(C#N)NC(=O)C(C)(Cl)Cl)cc1OC
InChIInChI=1S/C13H14Cl2N2O3/c1-13(14,15)12(18)17-9(7-16)8-4-5-10(19-2)11(6-8)20-3/h4-6,9H,1-3H3,(H,17,18)
InChIKeyNIBFOQXCAULQEO-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.58
Rot. Bonds5

About 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide

2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 57192322) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID57192322
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(C(C#N)NC(=O)C(C)(Cl)Cl)cc1OC
InChIInChI=1S/C13H14Cl2N2O3/c1-13(14,15)12(18)17-9(7-16)8-4-5-10(19-2)11(6-8)20-3/h4-6,9H,1-3H3,(H,17,18)
InChIKeyNIBFOQXCAULQEO-UHFFFAOYSA-N
XLogP2.58
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide 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

3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 63664640
2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
CID 84817434
N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 23103259
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108847102
2-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 142888646
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbutanamide
CID 79805617
2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 60990260
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
1,2-dimethoxy-4-[(1R)-1,2,2,2-tetrachloroethyl]benzene
CID 6932906
3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62398262
N-tert-butyl-2-[1-(3,4-dimethoxyphenyl)ethylamino]acetamide
CID 61172776

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide (CID 57192322) is 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(C(C#N)NC(=O)C(C)(Cl)Cl)cc1OC.
What is the InChIKey of 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is NIBFOQXCAULQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-13(14,15)12(18)17-9(7-16)8-4-5-10(19-2)11(6-8)20-3/h4-6,9H,1-3H3,(H,17,18).
What are the key properties of 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide?
2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 317.17 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 57192322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).