N-benzyl-2-cyanopent-4-enamide

C13H14N2O — CID 70405767

IUPACN-benzyl-2-cyanopent-4-enamide
SMILESC=CCC(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C13H14N2O/c1-2-6-12(9-14)13(16)15-10-11-7-4-3-5-8-11/h2-5,7-8,12H,1,6,10H2,(H,15,16)
InChIKeyXLNQIOOUXKMPGM-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.02
Rot. Bonds5

About N-benzyl-2-cyanopent-4-enamide

N-benzyl-2-cyanopent-4-enamide (PubChem CID 70405767) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is N-benzyl-2-cyanopent-4-enamide.

Molecular Properties

Compound NameN-benzyl-2-cyanopent-4-enamide
PubChem CID70405767
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC NameN-benzyl-2-cyanopent-4-enamide
SMILESC=CCC(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C13H14N2O/c1-2-6-12(9-14)13(16)15-10-11-7-4-3-5-8-11/h2-5,7-8,12H,1,6,10H2,(H,15,16)
InChIKeyXLNQIOOUXKMPGM-UHFFFAOYSA-N
XLogP2.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-benzyl-2-[(S)-hydroxy(phenyl)methyl]pent-4-enamide
CID 177415475
N-benzyl-2-cyano-3-oxobutanamide
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(2R)-N-benzyl-2-cyano-3-oxo-5-phenylpentanamide
CID 94812739
[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate
CID 135051211
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide
CID 24808388
(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
CID 96570961
N-benzyl-2-methylpropanamide;methane
CID 160760567
2-cyano-N-(2-hydroxypropyl)-3-phenylpropanamide
CID 107857151
2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide
CID 82873118
N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
CID 51086366
benzylcarbamoyl(prop-2-enyl)azanium
CID 143461781

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyanopent-4-enamide?
The IUPAC name of N-benzyl-2-cyanopent-4-enamide (CID 70405767) is N-benzyl-2-cyanopent-4-enamide.
What is the SMILES notation for N-benzyl-2-cyanopent-4-enamide?
The canonical SMILES for N-benzyl-2-cyanopent-4-enamide is C=CCC(C#N)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-cyanopent-4-enamide?
The InChIKey is XLNQIOOUXKMPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-6-12(9-14)13(16)15-10-11-7-4-3-5-8-11/h2-5,7-8,12H,1,6,10H2,(H,15,16).
What are the key properties of N-benzyl-2-cyanopent-4-enamide?
N-benzyl-2-cyanopent-4-enamide has a molecular weight of 214.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyanopent-4-enamide is sourced from PubChem (CID 70405767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).