3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one

C15H21ClN2O3 — CID 82648208

IUPAC3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
SMILESCOc1cc(CCC(=O)N2CCNCC2)c(OC)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-20-13-10-12(16)14(21-2)9-11(13)3-4-15(19)18-7-5-17-6-8-18/h9-10,17H,3-8H2,1-2H3
InChIKeyXMWCITZWWAXKIT-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.72
Rot. Bonds5

About 3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one

3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one (PubChem CID 82648208) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
PubChem CID82648208
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
SMILESCOc1cc(CCC(=O)N2CCNCC2)c(OC)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-20-13-10-12(16)14(21-2)9-11(13)3-4-15(19)18-7-5-17-6-8-18/h9-10,17H,3-8H2,1-2H3
InChIKeyXMWCITZWWAXKIT-UHFFFAOYSA-N
XLogP1.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 83943607
3-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 83931483
3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83954647
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
3-(5-chloro-4-methyl-2-propoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83937750
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
3-[4-chloro-5-(4-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 161316625
5-chloro-4-methoxy-2-(2-piperazin-1-ylethyl)phenol
CID 117430083
3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980490
3-(3-amino-4,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82071054
3-(4-methoxy-2,6-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 83940086

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one (CID 82648208) is 3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one is COc1cc(CCC(=O)N2CCNCC2)c(OC)cc1Cl.
What is the InChIKey of 3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is XMWCITZWWAXKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-20-13-10-12(16)14(21-2)9-11(13)3-4-15(19)18-7-5-17-6-8-18/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one?
3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 312.80 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82648208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).