2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone

C26H25ClN2O3 — CID 134800724

IUPAC2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2cccc(C(=O)N3CCN(C(=O)Cc4cccc(Cl)c4)CC3)c2)c1
InChIInChI=1S/C26H25ClN2O3/c1-32-24-10-4-7-21(18-24)20-6-3-8-22(17-20)26(31)29-13-11-28(12-14-29)25(30)16-19-5-2-9-23(27)15-19/h2-10,15,17-18H,11-14,16H2,1H3
InChIKeyRMJQDSMZNQOOCT-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.54
Rot. Bonds5

About 2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone

2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 134800724) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone
PubChem CID134800724
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2cccc(C(=O)N3CCN(C(=O)Cc4cccc(Cl)c4)CC3)c2)c1
InChIInChI=1S/C26H25ClN2O3/c1-32-24-10-4-7-21(18-24)20-6-3-8-22(17-20)26(31)29-13-11-28(12-14-29)25(30)16-19-5-2-9-23(27)15-19/h2-10,15,17-18H,11-14,16H2,1H3
InChIKeyRMJQDSMZNQOOCT-UHFFFAOYSA-N
XLogP4.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone (CID 134800724) is 2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone is COc1cccc(-c2cccc(C(=O)N3CCN(C(=O)Cc4cccc(Cl)c4)CC3)c2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is RMJQDSMZNQOOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-32-24-10-4-7-21(18-24)20-6-3-8-22(17-20)26(31)29-13-11-28(12-14-29)25(30)16-19-5-2-9-23(27)15-19/h2-10,15,17-18H,11-14,16H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone?
2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 448.95 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134800724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).