(Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide

C12H14N4O — CID 658344

IUPAC(Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide
SMILESC/C(N)=C(\C#N)C(=O)NCCc1ccccn1
InChIInChI=1S/C12H14N4O/c1-9(14)11(8-13)12(17)16-7-5-10-4-2-3-6-15-10/h2-4,6H,5,7,14H2,1H3,(H,16,17)/b11-9-
InChIKeyQELRHEXXWNQFGX-LUAWRHEFSA-N
MW230.27 g/mol
LogP0.50
Rot. Bonds4

About (Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide

(Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide (PubChem CID 658344) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is (Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide
PubChem CID658344
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name(Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide
SMILESC/C(N)=C(\C#N)C(=O)NCCc1ccccn1
InChIInChI=1S/C12H14N4O/c1-9(14)11(8-13)12(17)16-7-5-10-4-2-3-6-15-10/h2-4,6H,5,7,14H2,1H3,(H,16,17)/b11-9-
InChIKeyQELRHEXXWNQFGX-LUAWRHEFSA-N
XLogP0.50
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(S)-3-(2-(2-cyanopyrrolidin-1-yl)-2-oxoethylamino)-3-methyl-N-(2-(pyridin-2-yl)ethyl)butanamide
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(E)-N-hydroxy-3-[2-oxo-1-(pyridin-2-ylmethyl)-3-pyridinyl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide?
The IUPAC name of (Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide (CID 658344) is (Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide?
The canonical SMILES for (Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide is C/C(N)=C(\C#N)C(=O)NCCc1ccccn1.
What is the InChIKey of (Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide?
The InChIKey is QELRHEXXWNQFGX-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9(14)11(8-13)12(17)16-7-5-10-4-2-3-6-15-10/h2-4,6H,5,7,14H2,1H3,(H,16,17)/b11-9-.
What are the key properties of (Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide?
(Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide has a molecular weight of 230.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-cyano-N-(2-pyridin-2-ylethyl)but-2-enamide is sourced from PubChem (CID 658344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).