N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide

C19H20N2O2 — CID 739165

IUPACN-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
SMILESCC(C)=C(NC(=O)c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H20N2O2/c1-14(2)17(21-18(22)16-11-7-4-8-12-16)19(23)20-13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyKKCZCQCMOUCLHL-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.03
Rot. Bonds5

About N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide

N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide (PubChem CID 739165) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
PubChem CID739165
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC NameN-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
SMILESCC(C)=C(NC(=O)c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H20N2O2/c1-14(2)17(21-18(22)16-11-7-4-8-12-16)19(23)20-13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyKKCZCQCMOUCLHL-UHFFFAOYSA-N
XLogP3.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.03
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-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium
CID 4594682
N-(benzylcarbamothioyl)benzamide
CID 700976
N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
CID 1205556
(2Z)-N-benzyl-2-hydroxyimino-2-phenylacetamide
CID 6401232
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-benzyl-2,4-dimethylpenta-2,3-dienamide
CID 11746007
N-[[4-(2-hydroxyethyl)phenyl]methyl]benzamide
CID 67712441

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide?
The IUPAC name of N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide (CID 739165) is N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide?
The canonical SMILES for N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide is CC(C)=C(NC(=O)c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide?
The InChIKey is KKCZCQCMOUCLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-14(2)17(21-18(22)16-11-7-4-8-12-16)19(23)20-13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide?
N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide has a molecular weight of 308.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide is sourced from PubChem (CID 739165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).