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

C26H27ClN2O — CID 134799790

IUPAC[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccccc3-c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C26H27ClN2O/c1-19-7-10-21(11-8-19)26(30)29-15-13-28(14-16-29)18-23-5-3-4-6-24(23)22-12-9-20(2)25(27)17-22/h3-12,17H,13-16,18H2,1-2H3
InChIKeySOATXNMODZGOLL-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.58
Rot. Bonds4

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

[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 134799790) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID134799790
Molecular FormulaC26H27ClN2O
Molecular Weight418.97 g/mol
Exact Mass418.18
IUPAC Name[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccccc3-c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C26H27ClN2O/c1-19-7-10-21(11-8-19)26(30)29-15-13-28(14-16-29)18-23-5-3-4-6-24(23)22-12-9-20(2)25(27)17-22/h3-12,17H,13-16,18H2,1-2H3
InChIKeySOATXNMODZGOLL-UHFFFAOYSA-N
XLogP5.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 134799790) is [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3ccccc3-c3ccc(C)c(Cl)c3)CC2)cc1.
What is the InChIKey of [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is SOATXNMODZGOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O/c1-19-7-10-21(11-8-19)26(30)29-15-13-28(14-16-29)18-23-5-3-4-6-24(23)22-12-9-20(2)25(27)17-22/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]-(4-methylphenyl)methanone?
[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 418.97 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 134799790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).