1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one

C22H26N2O2 — CID 67741897

IUPAC1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
SMILESCOc1cccc(C=C(C)C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2O2/c1-18(15-20-9-6-10-21(16-20)26-2)22(25)24-13-11-23(12-14-24)17-19-7-4-3-5-8-19/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyCGLWDKYPKNUSIT-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.44
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one

1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one (PubChem CID 67741897) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
PubChem CID67741897
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
SMILESCOc1cccc(C=C(C)C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2O2/c1-18(15-20-9-6-10-21(16-20)26-2)22(25)24-13-11-23(12-14-24)17-19-7-4-3-5-8-19/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyCGLWDKYPKNUSIT-UHFFFAOYSA-N
XLogP3.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-methyl-3-phenylprop-2-en-1-one
CID 667699
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78836555
(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one
CID 109026905
4-benzyl-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108900940
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one (CID 67741897) is 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one is COc1cccc(C=C(C)C(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one?
The InChIKey is CGLWDKYPKNUSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-18(15-20-9-6-10-21(16-20)26-2)22(25)24-13-11-23(12-14-24)17-19-7-4-3-5-8-19/h3-10,15-16H,11-14,17H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one?
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 67741897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).