N-(benzylideneamino)-N-(2-cyanoethyl)acetamide

C12H13N3O — CID 57296025

IUPACN-(benzylideneamino)-N-(2-cyanoethyl)acetamide
SMILESCC(=O)N(CCC#N)N=Cc1ccccc1
InChIInChI=1S/C12H13N3O/c1-11(16)15(9-5-8-13)14-10-12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3
InChIKeyAOIUFNLSXUSPLL-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.78
Rot. Bonds4

About N-(benzylideneamino)-N-(2-cyanoethyl)acetamide

N-(benzylideneamino)-N-(2-cyanoethyl)acetamide (PubChem CID 57296025) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is N-(benzylideneamino)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound NameN-(benzylideneamino)-N-(2-cyanoethyl)acetamide
PubChem CID57296025
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC NameN-(benzylideneamino)-N-(2-cyanoethyl)acetamide
SMILESCC(=O)N(CCC#N)N=Cc1ccccc1
InChIInChI=1S/C12H13N3O/c1-11(16)15(9-5-8-13)14-10-12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3
InChIKeyAOIUFNLSXUSPLL-UHFFFAOYSA-N
XLogP1.78
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-N-(2-cyanoethyl)acetamide?
The IUPAC name of N-(benzylideneamino)-N-(2-cyanoethyl)acetamide (CID 57296025) is N-(benzylideneamino)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for N-(benzylideneamino)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for N-(benzylideneamino)-N-(2-cyanoethyl)acetamide is CC(=O)N(CCC#N)N=Cc1ccccc1.
What is the InChIKey of N-(benzylideneamino)-N-(2-cyanoethyl)acetamide?
The InChIKey is AOIUFNLSXUSPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-11(16)15(9-5-8-13)14-10-12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3.
What are the key properties of N-(benzylideneamino)-N-(2-cyanoethyl)acetamide?
N-(benzylideneamino)-N-(2-cyanoethyl)acetamide has a molecular weight of 215.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 57296025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).