1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one

C21H26N2O — CID 2885865

IUPAC1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C21H26N2O/c1-2-20(19-11-7-4-8-12-19)21(24)23-15-13-22(14-16-23)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3
InChIKeyPLRXLSVMCUTUCU-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.52
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one

1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one (PubChem CID 2885865) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one
PubChem CID2885865
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C21H26N2O/c1-2-20(19-11-7-4-8-12-19)21(24)23-15-13-22(14-16-23)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3
InChIKeyPLRXLSVMCUTUCU-UHFFFAOYSA-N
XLogP3.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one (CID 2885865) is 1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one is CCC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one?
The InChIKey is PLRXLSVMCUTUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-2-20(19-11-7-4-8-12-19)21(24)23-15-13-22(14-16-23)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one?
1-(4-benzylpiperazin-1-yl)-2-phenylbutan-1-one has a molecular weight of 322.45 g/mol, XLogP of 3.52, 5 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-phenylbutan-1-one is sourced from PubChem (CID 2885865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).