[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone

C26H27ClN2O2 — CID 134796873

IUPAC[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C26H27ClN2O2/c1-19-11-12-20(17-24(19)27)22-8-4-3-7-21(22)18-28-13-15-29(16-14-28)26(30)23-9-5-6-10-25(23)31-2/h3-12,17H,13-16,18H2,1-2H3
InChIKeyQPKAJLSFHQDOMS-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.28
Rot. Bonds5

About [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone

[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 134796873) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID134796873
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C26H27ClN2O2/c1-19-11-12-20(17-24(19)27)22-8-4-3-7-21(22)18-28-13-15-29(16-14-28)26(30)23-9-5-6-10-25(23)31-2/h3-12,17H,13-16,18H2,1-2H3
InChIKeyQPKAJLSFHQDOMS-UHFFFAOYSA-N
XLogP5.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone (CID 134796873) is [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is QPKAJLSFHQDOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-19-11-12-20(17-24(19)27)22-8-4-3-7-21(22)18-28-13-15-29(16-14-28)26(30)23-9-5-6-10-25(23)31-2/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 434.97 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 134796873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).