1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one

C21H24N2O — CID 667699

IUPAC1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one
SMILESCC(=Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O/c1-18(16-19-8-4-2-5-9-19)21(24)23-14-12-22(13-15-23)17-20-10-6-3-7-11-20/h2-11,16H,12-15,17H2,1H3
InChIKeySQVWEHFKRCMASW-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.43
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one

1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one (PubChem CID 667699) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one
PubChem CID667699
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one
SMILESCC(=Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O/c1-18(16-19-8-4-2-5-9-19)21(24)23-14-12-22(13-15-23)17-20-10-6-3-7-11-20/h2-11,16H,12-15,17H2,1H3
InChIKeySQVWEHFKRCMASW-UHFFFAOYSA-N
XLogP3.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 54157071
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 67741897
(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
(E)-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-methyl-3-phenylprop-2-enamide
CID 110306377
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
1-(4-benzylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504526
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(Z)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889084
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate
CID 889257

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one (CID 667699) is 1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one is CC(=Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one?
The InChIKey is SQVWEHFKRCMASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-18(16-19-8-4-2-5-9-19)21(24)23-14-12-22(13-15-23)17-20-10-6-3-7-11-20/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one?
1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one has a molecular weight of 320.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one is sourced from PubChem (CID 667699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).