2-benzylidenebutanediamide

C11H12N2O2 — CID 141083330

IUPAC2-benzylidenebutanediamide
SMILESNC(=O)CC(=Cc1ccccc1)C(N)=O
InChIInChI=1S/C11H12N2O2/c12-10(14)7-9(11(13)15)6-8-4-2-1-3-5-8/h1-6H,7H2,(H2,12,14)(H2,13,15)
InChIKeyOFZKPAMDBROPCC-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.43
Rot. Bonds4

About 2-benzylidenebutanediamide

2-benzylidenebutanediamide (PubChem CID 141083330) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-benzylidenebutanediamide.

Molecular Properties

Compound Name2-benzylidenebutanediamide
PubChem CID141083330
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-benzylidenebutanediamide
SMILESNC(=O)CC(=Cc1ccccc1)C(N)=O
InChIInChI=1S/C11H12N2O2/c12-10(14)7-9(11(13)15)6-8-4-2-1-3-5-8/h1-6H,7H2,(H2,12,14)(H2,13,15)
InChIKeyOFZKPAMDBROPCC-UHFFFAOYSA-N
XLogP0.43
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(fluoromethyl)-3-phenylprop-2-enamide
CID 151130923
3-methyl-4-phenylbut-3-enamide
CID 23660
2-benzylideneicosanamide
CID 167436455
(Z)-4-phenyl-3-(trifluoromethyl)but-3-enamide
CID 71195629
2-amino-3-phenylprop-2-enamide
CID 70617640
2-benzylidene-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanamide
CID 67388361
(E)-2-chloro-3-phenylprop-2-enamide
CID 909679
2,4-diamino-1,5-diphenylpenta-1,4-dien-3-one
CID 66616036
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
(Z)-2,3-diphenylprop-2-enamide
CID 6016357
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
2-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]acetamide
CID 69252913

Frequently Asked Questions

What is the IUPAC name of 2-benzylidenebutanediamide?
The IUPAC name of 2-benzylidenebutanediamide (CID 141083330) is 2-benzylidenebutanediamide.
What is the SMILES notation for 2-benzylidenebutanediamide?
The canonical SMILES for 2-benzylidenebutanediamide is NC(=O)CC(=Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-benzylidenebutanediamide?
The InChIKey is OFZKPAMDBROPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-10(14)7-9(11(13)15)6-8-4-2-1-3-5-8/h1-6H,7H2,(H2,12,14)(H2,13,15).
What are the key properties of 2-benzylidenebutanediamide?
2-benzylidenebutanediamide has a molecular weight of 204.23 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidenebutanediamide is sourced from PubChem (CID 141083330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).