3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

C22H27ClN2O4 — CID 55678633

IUPAC3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CCOc3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C22H27ClN2O4/c1-27-20-7-6-17(14-21(20)28-2)16-24-9-11-25(12-10-24)22(26)8-13-29-19-5-3-4-18(23)15-19/h3-7,14-15H,8-13,16H2,1-2H3
InChIKeyDEWIXJUHCQWRJN-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.47
Rot. Bonds8

About 3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 55678633) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID55678633
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CCOc3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C22H27ClN2O4/c1-27-20-7-6-17(14-21(20)28-2)16-24-9-11-25(12-10-24)22(26)8-13-29-19-5-3-4-18(23)15-19/h3-7,14-15H,8-13,16H2,1-2H3
InChIKeyDEWIXJUHCQWRJN-UHFFFAOYSA-N
XLogP3.47
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43428056
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 55372151
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
1-[3-(3-chlorophenoxy)propanoyl]piperidin-4-one
CID 39381768
4-[(3-chlorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]piperidine
CID 129453637
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
4-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 6467974
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 34478048
[1-(3-chlorophenyl)pyrazol-3-yl]-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55929086
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 55678633) is 3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is COc1ccc(CN2CCN(C(=O)CCOc3cccc(Cl)c3)CC2)cc1OC.
What is the InChIKey of 3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is DEWIXJUHCQWRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-27-20-7-6-17(14-21(20)28-2)16-24-9-11-25(12-10-24)22(26)8-13-29-19-5-3-4-18(23)15-19/h3-7,14-15H,8-13,16H2,1-2H3.
What are the key properties of 3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 418.92 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55678633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).