N-(benzylideneamino)-N-but-3-enylacetamide

C13H16N2O — CID 176910872

IUPACN-(benzylideneamino)-N-but-3-enylacetamide
SMILESC=CCCN(N=Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H16N2O/c1-3-4-10-15(12(2)16)14-11-13-8-6-5-7-9-13/h3,5-9,11H,1,4,10H2,2H3
InChIKeyNYYXDWCISHLNBB-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.45
Rot. Bonds5

About N-(benzylideneamino)-N-but-3-enylacetamide

N-(benzylideneamino)-N-but-3-enylacetamide (PubChem CID 176910872) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-(benzylideneamino)-N-but-3-enylacetamide.

Molecular Properties

Compound NameN-(benzylideneamino)-N-but-3-enylacetamide
PubChem CID176910872
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-(benzylideneamino)-N-but-3-enylacetamide
SMILESC=CCCN(N=Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H16N2O/c1-3-4-10-15(12(2)16)14-11-13-8-6-5-7-9-13/h3,5-9,11H,1,4,10H2,2H3
InChIKeyNYYXDWCISHLNBB-UHFFFAOYSA-N
XLogP2.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-but-3-enylacetamide?
The IUPAC name of N-(benzylideneamino)-N-but-3-enylacetamide (CID 176910872) is N-(benzylideneamino)-N-but-3-enylacetamide.
What is the SMILES notation for N-(benzylideneamino)-N-but-3-enylacetamide?
The canonical SMILES for N-(benzylideneamino)-N-but-3-enylacetamide is C=CCCN(N=Cc1ccccc1)C(C)=O.
What is the InChIKey of N-(benzylideneamino)-N-but-3-enylacetamide?
The InChIKey is NYYXDWCISHLNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-4-10-15(12(2)16)14-11-13-8-6-5-7-9-13/h3,5-9,11H,1,4,10H2,2H3.
What are the key properties of N-(benzylideneamino)-N-but-3-enylacetamide?
N-(benzylideneamino)-N-but-3-enylacetamide has a molecular weight of 216.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-N-but-3-enylacetamide is sourced from PubChem (CID 176910872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).