3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one

C22H26N2O2 — CID 1147868

IUPAC3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C22H26N2O2/c1-17(2)16-21(25)23-12-14-24(15-13-23)22(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3
InChIKeyPYNZKRWYRODXCE-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.68
Rot. Bonds4

About 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one

3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 1147868) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one
PubChem CID1147868
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C22H26N2O2/c1-17(2)16-21(25)23-12-14-24(15-13-23)22(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3
InChIKeyPYNZKRWYRODXCE-UHFFFAOYSA-N
XLogP3.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one (CID 1147868) is 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is PYNZKRWYRODXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17(2)16-21(25)23-12-14-24(15-13-23)22(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one?
3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-phenylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 1147868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).