1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

C22H27ClN2O4 — CID 2683207

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27ClN2O4/c1-27-19-13-16(14-20(28-2)22(19)29-3)7-8-21(26)25-11-9-24(10-12-25)18-6-4-5-17(23)15-18/h4-6,13-15H,7-12H2,1-3H3
InChIKeyLVCUTYLTKPBEQY-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.65
Rot. Bonds7

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 2683207) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID2683207
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27ClN2O4/c1-27-19-13-16(14-20(28-2)22(19)29-3)7-8-21(26)25-11-9-24(10-12-25)18-6-4-5-17(23)15-18/h4-6,13-15H,7-12H2,1-3H3
InChIKeyLVCUTYLTKPBEQY-UHFFFAOYSA-N
XLogP3.65
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 18456346
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 87029946
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
CID 121448945
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203423
3-(3-chloro-4-methylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 38601321
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60556729
N'-[5-[4-(3-chlorophenyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide
CID 3955628
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one
CID 53185924

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 2683207) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is LVCUTYLTKPBEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-27-19-13-16(14-20(28-2)22(19)29-3)7-8-21(26)25-11-9-24(10-12-25)18-6-4-5-17(23)15-18/h4-6,13-15H,7-12H2,1-3H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 418.92 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 2683207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).