N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide

C12H13N3O — CID 11820590

IUPACN-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide
SMILESCC(=O)N(CCC#N)/N=C/c1ccccc1
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/b14-10+
InChIKeyAOIUFNLSXUSPLL-GXDHUFHOSA-N
MW215.26 g/mol
LogP1.78
Rot. Bonds4

About N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide

N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide (PubChem CID 11820590) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide
PubChem CID11820590
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC NameN-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide
SMILESCC(=O)N(CCC#N)/N=C/c1ccccc1
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/b14-10+
InChIKeyAOIUFNLSXUSPLL-GXDHUFHOSA-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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Related Compounds

CID 6869220
CID 6869220
CID 4147009
CID 4147009
CID 4026325
CID 4026325
CID 6861579
CID 6861579
CID 6858432
CID 6858432
CID 24750055
CID 24750055
CID 6875546
CID 6875546
CID 268105
CID 268105
CID 24748774
CID 24748774
CID 44434574
CID 44434574
CID 21077
CID 21077
CID 168149724
CID 168149724

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide (CID 11820590) is N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide is CC(=O)N(CCC#N)/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide?
The InChIKey is AOIUFNLSXUSPLL-GXDHUFHOSA-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/b14-10+.
What are the key properties of N-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide?
N-[(E)-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-[(E)-benzylideneamino]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 11820590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).