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

C24H29ClN2O — CID 134799304

IUPAC[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone
SMILESCc1ccc(-c2ccccc2CN2CCN(C(=O)C3CCCC3)CC2)cc1Cl
InChIInChI=1S/C24H29ClN2O/c1-18-10-11-20(16-23(18)25)22-9-5-4-8-21(22)17-26-12-14-27(15-13-26)24(28)19-6-2-3-7-19/h4-5,8-11,16,19H,2-3,6-7,12-15,17H2,1H3
InChIKeyFLBYCNGDUHDTSC-UHFFFAOYSA-N
MW396.96 g/mol
LogP5.15
Rot. Bonds4

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

[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone (PubChem CID 134799304) has the molecular formula C24H29ClN2O and a molecular weight of 396.96 g/mol. Its IUPAC name is [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone
PubChem CID134799304
Molecular FormulaC24H29ClN2O
Molecular Weight396.96 g/mol
Exact Mass396.20
IUPAC Name[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone
SMILESCc1ccc(-c2ccccc2CN2CCN(C(=O)C3CCCC3)CC2)cc1Cl
InChIInChI=1S/C24H29ClN2O/c1-18-10-11-20(16-23(18)25)22-9-5-4-8-21(22)17-26-12-14-27(15-13-26)24(28)19-6-2-3-7-19/h4-5,8-11,16,19H,2-3,6-7,12-15,17H2,1H3
InChIKeyFLBYCNGDUHDTSC-UHFFFAOYSA-N
XLogP5.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.15
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]-cyclopentylmethanone?
The IUPAC name of [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone (CID 134799304) is [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone is Cc1ccc(-c2ccccc2CN2CCN(C(=O)C3CCCC3)CC2)cc1Cl.
What is the InChIKey of [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The InChIKey is FLBYCNGDUHDTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O/c1-18-10-11-20(16-23(18)25)22-9-5-4-8-21(22)17-26-12-14-27(15-13-26)24(28)19-6-2-3-7-19/h4-5,8-11,16,19H,2-3,6-7,12-15,17H2,1H3.
What are the key properties of [4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-cyclopentylmethanone has a molecular weight of 396.96 g/mol, XLogP of 5.15, 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]-cyclopentylmethanone is sourced from PubChem (CID 134799304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).