(2Z)-2-benzylidene-N-butyl-3-oxobutanamide

C15H19NO2 — CID 11806909

IUPAC(2Z)-2-benzylidene-N-butyl-3-oxobutanamide
SMILESCCCCNC(=O)/C(=C\c1ccccc1)C(C)=O
InChIInChI=1S/C15H19NO2/c1-3-4-10-16-15(18)14(12(2)17)11-13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3,(H,16,18)/b14-11-
InChIKeyRRGXDXGHAIFEQM-KAMYIIQDSA-N
MW245.32 g/mol
LogP2.58
Rot. Bonds6

About (2Z)-2-benzylidene-N-butyl-3-oxobutanamide

(2Z)-2-benzylidene-N-butyl-3-oxobutanamide (PubChem CID 11806909) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-butyl-3-oxobutanamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-butyl-3-oxobutanamide
PubChem CID11806909
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(2Z)-2-benzylidene-N-butyl-3-oxobutanamide
SMILESCCCCNC(=O)/C(=C\c1ccccc1)C(C)=O
InChIInChI=1S/C15H19NO2/c1-3-4-10-16-15(18)14(12(2)17)11-13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3,(H,16,18)/b14-11-
InChIKeyRRGXDXGHAIFEQM-KAMYIIQDSA-N
XLogP2.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-butyl-3-oxobutanamide?
The IUPAC name of (2Z)-2-benzylidene-N-butyl-3-oxobutanamide (CID 11806909) is (2Z)-2-benzylidene-N-butyl-3-oxobutanamide.
What is the SMILES notation for (2Z)-2-benzylidene-N-butyl-3-oxobutanamide?
The canonical SMILES for (2Z)-2-benzylidene-N-butyl-3-oxobutanamide is CCCCNC(=O)/C(=C\c1ccccc1)C(C)=O.
What is the InChIKey of (2Z)-2-benzylidene-N-butyl-3-oxobutanamide?
The InChIKey is RRGXDXGHAIFEQM-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-4-10-16-15(18)14(12(2)17)11-13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3,(H,16,18)/b14-11-.
What are the key properties of (2Z)-2-benzylidene-N-butyl-3-oxobutanamide?
(2Z)-2-benzylidene-N-butyl-3-oxobutanamide has a molecular weight of 245.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-butyl-3-oxobutanamide is sourced from PubChem (CID 11806909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).