2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone

C20H23ClN2O4 — CID 110363806

IUPAC2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C20H23ClN2O4/c1-25-18-8-5-16(13-19(18)26-2)22-9-11-23(12-10-22)20(24)14-27-17-6-3-15(21)4-7-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyPTZMCFDERSHKQP-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.08
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 110363806) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID110363806
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C20H23ClN2O4/c1-25-18-8-5-16(13-19(18)26-2)22-9-11-23(12-10-22)20(24)14-27-17-6-3-15(21)4-7-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyPTZMCFDERSHKQP-UHFFFAOYSA-N
XLogP3.08
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642459
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113107969
2-(4-chlorophenoxy)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
CID 110643390
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9253973
2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone
CID 151657240
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361243
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 17193886
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone (CID 110363806) is 2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is PTZMCFDERSHKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-25-18-8-5-16(13-19(18)26-2)22-9-11-23(12-10-22)20(24)14-27-17-6-3-15(21)4-7-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 390.87 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110363806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).