3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide

C15H18ClN3O — CID 70606480

IUPAC3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide
SMILESCCCNC(=O)C(C#N)=C(C)NCc1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3O/c1-3-7-18-15(20)14(9-17)11(2)19-10-12-5-4-6-13(16)8-12/h4-6,8,19H,3,7,10H2,1-2H3,(H,18,20)
InChIKeyIWXSFOGQZCDTNH-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.75
Rot. Bonds6

About 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide

3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide (PubChem CID 70606480) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide
PubChem CID70606480
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide
SMILESCCCNC(=O)C(C#N)=C(C)NCc1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3O/c1-3-7-18-15(20)14(9-17)11(2)19-10-12-5-4-6-13(16)8-12/h4-6,8,19H,3,7,10H2,1-2H3,(H,18,20)
InChIKeyIWXSFOGQZCDTNH-UHFFFAOYSA-N
XLogP2.75
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide?
The IUPAC name of 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide (CID 70606480) is 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide is CCCNC(=O)C(C#N)=C(C)NCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide?
The InChIKey is IWXSFOGQZCDTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-3-7-18-15(20)14(9-17)11(2)19-10-12-5-4-6-13(16)8-12/h4-6,8,19H,3,7,10H2,1-2H3,(H,18,20).
What are the key properties of 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide?
3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide has a molecular weight of 291.78 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylamino]-2-cyano-N-propylbut-2-enamide is sourced from PubChem (CID 70606480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).