3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one

C21H32ClN3O2 — CID 110617917

IUPAC3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCC(C)C(CC(=O)N1CCN(C(=O)CCN(C)C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H32ClN3O2/c1-16(2)19(17-5-7-18(22)8-6-17)15-21(27)25-13-11-24(12-14-25)20(26)9-10-23(3)4/h5-8,16,19H,9-15H2,1-4H3
InChIKeyOWMLXTOTSDCYJN-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.09
Rot. Bonds7

About 3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one

3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 110617917) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
PubChem CID110617917
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCC(C)C(CC(=O)N1CCN(C(=O)CCN(C)C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H32ClN3O2/c1-16(2)19(17-5-7-18(22)8-6-17)15-21(27)25-13-11-24(12-14-25)20(26)9-10-23(3)4/h5-8,16,19H,9-15H2,1-4H3
InChIKeyOWMLXTOTSDCYJN-UHFFFAOYSA-N
XLogP3.09
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-4-[3-(dimethylamino)propanoyl]piperazine-1-carboxamide
CID 110422231
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one
CID 110407634
3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982027
3-(4-chlorophenyl)-4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)pentanamide
CID 110312179
3-(4-bromophenyl)-4-methyl-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 110355527
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 110278509
1-(4-acetylpiperazin-1-yl)-3-(dimethylamino)propan-1-one
CID 110603330
3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110420494
(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 906828
4-chloro-N-[3-oxo-3-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propyl]benzamide
CID 38027747
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one
CID 119894426

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one (CID 110617917) is 3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one is CC(C)C(CC(=O)N1CCN(C(=O)CCN(C)C)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is OWMLXTOTSDCYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-16(2)19(17-5-7-18(22)8-6-17)15-21(27)25-13-11-24(12-14-25)20(26)9-10-23(3)4/h5-8,16,19H,9-15H2,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one?
3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 393.96 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 110617917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).