1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one

C15H18N2O — CID 91113767

IUPAC1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one
SMILESC=CC(=C)N1CCN(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C15H18N2O/c1-3-13(2)16-9-10-17(15(18)12-16)11-14-7-5-4-6-8-14/h3-8H,1-2,9-12H2
InChIKeyWTOCTSQYSISLEO-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.03
Rot. Bonds4

About 1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one

1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one (PubChem CID 91113767) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one.

Molecular Properties

Compound Name1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one
PubChem CID91113767
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one
SMILESC=CC(=C)N1CCN(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C15H18N2O/c1-3-13(2)16-9-10-17(15(18)12-16)11-14-7-5-4-6-8-14/h3-8H,1-2,9-12H2
InChIKeyWTOCTSQYSISLEO-UHFFFAOYSA-N
XLogP2.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-oxopiperazine-1-carboxylic acid
CID 68915236
1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
CID 10676220
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
4-(2-amino-2-phenylacetyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one
CID 119330494
4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one
CID 118794851
4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride
CID 154903014
(4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one
CID 101045884
1-benzyl-4-[(2-fluorophenyl)methyl]piperazin-2-one
CID 146080007
3-benzyl-1-(3-bromo-2-methylbenzoyl)imidazolidin-4-one
CID 154835043
1-benzyl-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 154580851
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
4-(2-hydroxy-2-phenylacetyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 70714022

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one?
The IUPAC name of 1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one (CID 91113767) is 1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one.
What is the SMILES notation for 1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one?
The canonical SMILES for 1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one is C=CC(=C)N1CCN(Cc2ccccc2)C(=O)C1.
What is the InChIKey of 1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one?
The InChIKey is WTOCTSQYSISLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-3-13(2)16-9-10-17(15(18)12-16)11-14-7-5-4-6-8-14/h3-8H,1-2,9-12H2.
What are the key properties of 1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one?
1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one has a molecular weight of 242.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one is sourced from PubChem (CID 91113767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).