1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one

C17H26N2O — CID 114538592

IUPAC1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCCC(C(=O)c1ccccc1)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C17H26N2O/c1-5-16(17(20)15-9-7-6-8-10-15)19-11-13(2)18(4)14(3)12-19/h6-10,13-14,16H,5,11-12H2,1-4H3
InChIKeyBOCZDNVQGRPAGZ-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.67
Rot. Bonds4

About 1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one

1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one (PubChem CID 114538592) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
PubChem CID114538592
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCCC(C(=O)c1ccccc1)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C17H26N2O/c1-5-16(17(20)15-9-7-6-8-10-15)19-11-13(2)18(4)14(3)12-19/h6-10,13-14,16H,5,11-12H2,1-4H3
InChIKeyBOCZDNVQGRPAGZ-UHFFFAOYSA-N
XLogP2.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-phenyl-2-(3,4,5-trimethylpiperazin-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 1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one (CID 114538592) is 1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one is CCC(C(=O)c1ccccc1)N1CC(C)N(C)C(C)C1.
What is the InChIKey of 1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The InChIKey is BOCZDNVQGRPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-5-16(17(20)15-9-7-6-8-10-15)19-11-13(2)18(4)14(3)12-19/h6-10,13-14,16H,5,11-12H2,1-4H3.
What are the key properties of 1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 114538592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).