3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide

C25H26ClN3O — CID 42858806

IUPAC3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CN3CCN(c4ccccc4Cl)CC3)c2)cc1
InChIInChI=1S/C25H26ClN3O/c1-19-9-11-22(12-10-19)27-25(30)21-6-4-5-20(17-21)18-28-13-15-29(16-14-28)24-8-3-2-7-23(24)26/h2-12,17H,13-16,18H2,1H3,(H,27,30)
InChIKeyAMOFHYDZKMCHOO-UHFFFAOYSA-N
MW419.96 g/mol
LogP5.22
Rot. Bonds5

About 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide

3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide (PubChem CID 42858806) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
PubChem CID42858806
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CN3CCN(c4ccccc4Cl)CC3)c2)cc1
InChIInChI=1S/C25H26ClN3O/c1-19-9-11-22(12-10-19)27-25(30)21-6-4-5-20(17-21)18-28-13-15-29(16-14-28)24-8-3-2-7-23(24)26/h2-12,17H,13-16,18H2,1H3,(H,27,30)
InChIKeyAMOFHYDZKMCHOO-UHFFFAOYSA-N
XLogP5.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 46055736
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858990
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42858807
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858799
4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 44530001
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 60510389
3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529407
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide
CID 55778199
N-(2-piperidin-1-ylphenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560100
3-methyl-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46157259
3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122034044

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide?
The IUPAC name of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide (CID 42858806) is 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(CN3CCN(c4ccccc4Cl)CC3)c2)cc1.
What is the InChIKey of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide?
The InChIKey is AMOFHYDZKMCHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-19-9-11-22(12-10-19)27-25(30)21-6-4-5-20(17-21)18-28-13-15-29(16-14-28)24-8-3-2-7-23(24)26/h2-12,17H,13-16,18H2,1H3,(H,27,30).
What are the key properties of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide?
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide has a molecular weight of 419.96 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 42858806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).