(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide

C12H13N3O — CID 91998931

IUPAC(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
SMILESC/C(N)=C(\C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C12H13N3O/c1-9(14)11(7-13)12(16)15-8-10-5-3-2-4-6-10/h2-6H,8,14H2,1H3,(H,15,16)/b11-9-
InChIKeyYUOOVYXFWKGQGG-LUAWRHEFSA-N
MW215.26 g/mol
LogP1.06
Rot. Bonds3

About (Z)-3-amino-N-benzyl-2-cyanobut-2-enamide

(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide (PubChem CID 91998931) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (Z)-3-amino-N-benzyl-2-cyanobut-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
PubChem CID91998931
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
SMILESC/C(N)=C(\C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C12H13N3O/c1-9(14)11(7-13)12(16)15-8-10-5-3-2-4-6-10/h2-6H,8,14H2,1H3,(H,15,16)/b11-9-
InChIKeyYUOOVYXFWKGQGG-LUAWRHEFSA-N
XLogP1.06
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.06
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 (Z)-3-amino-N-benzyl-2-cyanobut-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

(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
N-benzyl-2-cyano-3-hydroxypent-2-enamide
CID 140970102
N'-benzyloxamide
CID 561416
(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide
CID 919634
(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride
CID 121011656
ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 134914995
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
2-cyano-3-methyl-4-phenylbut-2-enamide
CID 68906819
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
N-benzyl-2,4-dimethylpenta-2,3-dienamide
CID 11746007
N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
CID 4215678
benzene;benzylurea;hydrazine
CID 68793593

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N-benzyl-2-cyanobut-2-enamide?
The IUPAC name of (Z)-3-amino-N-benzyl-2-cyanobut-2-enamide (CID 91998931) is (Z)-3-amino-N-benzyl-2-cyanobut-2-enamide.
What is the SMILES notation for (Z)-3-amino-N-benzyl-2-cyanobut-2-enamide?
The canonical SMILES for (Z)-3-amino-N-benzyl-2-cyanobut-2-enamide is C/C(N)=C(\C#N)C(=O)NCc1ccccc1.
What is the InChIKey of (Z)-3-amino-N-benzyl-2-cyanobut-2-enamide?
The InChIKey is YUOOVYXFWKGQGG-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9(14)11(7-13)12(16)15-8-10-5-3-2-4-6-10/h2-6H,8,14H2,1H3,(H,15,16)/b11-9-.
What are the key properties of (Z)-3-amino-N-benzyl-2-cyanobut-2-enamide?
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide has a molecular weight of 215.26 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N-benzyl-2-cyanobut-2-enamide is sourced from PubChem (CID 91998931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).