1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one

C22H36FN3O — CID 110354469

IUPAC1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one
SMILESCCCC(CC(=O)N1CC(C)N(CCN(C)C)C(C)C1)c1ccc(F)cc1
InChIInChI=1S/C22H36FN3O/c1-6-7-20(19-8-10-21(23)11-9-19)14-22(27)25-15-17(2)26(18(3)16-25)13-12-24(4)5/h8-11,17-18,20H,6-7,12-16H2,1-5H3
InChIKeyPPMHVVDMTHHWCW-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.58
Rot. Bonds8

About 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one

1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one (PubChem CID 110354469) has the molecular formula C22H36FN3O and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one
PubChem CID110354469
Molecular FormulaC22H36FN3O
Molecular Weight377.55 g/mol
Exact Mass377.28
IUPAC Name1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one
SMILESCCCC(CC(=O)N1CC(C)N(CCN(C)C)C(C)C1)c1ccc(F)cc1
InChIInChI=1S/C22H36FN3O/c1-6-7-20(19-8-10-21(23)11-9-19)14-22(27)25-15-17(2)26(18(3)16-25)13-12-24(4)5/h8-11,17-18,20H,6-7,12-16H2,1-5H3
InChIKeyPPMHVVDMTHHWCW-UHFFFAOYSA-N
XLogP3.58
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-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

Related Compounds

1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]pentan-1-one
CID 110290316
1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110308540
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one
CID 110290314
2-[2-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110290357
3-(3-chlorophenyl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629171
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 110629176
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 110308452
2-[4-(4-fluoro-2-methylphenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylethanamine
CID 110290412
3-(4-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629087
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one
CID 110354433
2-(4-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110412995
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3,3-diphenylpropan-1-one
CID 110290192

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one?
The IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one (CID 110354469) is 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one is CCCC(CC(=O)N1CC(C)N(CCN(C)C)C(C)C1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one?
The InChIKey is PPMHVVDMTHHWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN3O/c1-6-7-20(19-8-10-21(23)11-9-19)14-22(27)25-15-17(2)26(18(3)16-25)13-12-24(4)5/h8-11,17-18,20H,6-7,12-16H2,1-5H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one?
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one has a molecular weight of 377.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one is sourced from PubChem (CID 110354469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).