3-(benzylamino)-2-cyano-N-ethylprop-2-enamide

C13H15N3O — CID 71410822

IUPAC3-(benzylamino)-2-cyano-N-ethylprop-2-enamide
SMILESCCNC(=O)C(C#N)=CNCc1ccccc1
InChIInChI=1S/C13H15N3O/c1-2-16-13(17)12(8-14)10-15-9-11-6-4-3-5-7-11/h3-7,10,15H,2,9H2,1H3,(H,16,17)
InChIKeyKMBIWUGMCMZFIN-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.32
Rot. Bonds5

About 3-(benzylamino)-2-cyano-N-ethylprop-2-enamide

3-(benzylamino)-2-cyano-N-ethylprop-2-enamide (PubChem CID 71410822) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(benzylamino)-2-cyano-N-ethylprop-2-enamide.

Molecular Properties

Compound Name3-(benzylamino)-2-cyano-N-ethylprop-2-enamide
PubChem CID71410822
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(benzylamino)-2-cyano-N-ethylprop-2-enamide
SMILESCCNC(=O)C(C#N)=CNCc1ccccc1
InChIInChI=1S/C13H15N3O/c1-2-16-13(17)12(8-14)10-15-9-11-6-4-3-5-7-11/h3-7,10,15H,2,9H2,1H3,(H,16,17)
InChIKeyKMBIWUGMCMZFIN-UHFFFAOYSA-N
XLogP1.32
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.32
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-(benzylamino)-2-cyano-N-ethylprop-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

Related Compounds

(E)-3-(benzylamino)-N-(benzylcarbamoyl)-2-cyanoprop-2-enamide
CID 56696194
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]prop-2-enamide
CID 108842235
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-3-(benzylamino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855171
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-2-cyano-N-propyl-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108820282
(Z)-3-(benzylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835467
(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820967
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187
(Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108842268
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-2-cyano-N-ethylprop-2-enamide?
The IUPAC name of 3-(benzylamino)-2-cyano-N-ethylprop-2-enamide (CID 71410822) is 3-(benzylamino)-2-cyano-N-ethylprop-2-enamide.
What is the SMILES notation for 3-(benzylamino)-2-cyano-N-ethylprop-2-enamide?
The canonical SMILES for 3-(benzylamino)-2-cyano-N-ethylprop-2-enamide is CCNC(=O)C(C#N)=CNCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-2-cyano-N-ethylprop-2-enamide?
The InChIKey is KMBIWUGMCMZFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-16-13(17)12(8-14)10-15-9-11-6-4-3-5-7-11/h3-7,10,15H,2,9H2,1H3,(H,16,17).
What are the key properties of 3-(benzylamino)-2-cyano-N-ethylprop-2-enamide?
3-(benzylamino)-2-cyano-N-ethylprop-2-enamide has a molecular weight of 229.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-2-cyano-N-ethylprop-2-enamide is sourced from PubChem (CID 71410822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).