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

C27H31N3O — CID 42858990

IUPAC4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(c4cccc(C)c4C)CC3)cc2)cc1
InChIInChI=1S/C27H31N3O/c1-20-7-13-25(14-8-20)28-27(31)24-11-9-23(10-12-24)19-29-15-17-30(18-16-29)26-6-4-5-21(2)22(26)3/h4-14H,15-19H2,1-3H3,(H,28,31)
InChIKeyBCQGDRPBJXYOOS-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.19
Rot. Bonds5

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

4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide (PubChem CID 42858990) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
PubChem CID42858990
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(c4cccc(C)c4C)CC3)cc2)cc1
InChIInChI=1S/C27H31N3O/c1-20-7-13-25(14-8-20)28-27(31)24-11-9-23(10-12-24)19-29-15-17-30(18-16-29)26-6-4-5-21(2)22(26)3/h4-14H,15-19H2,1-3H3,(H,28,31)
InChIKeyBCQGDRPBJXYOOS-UHFFFAOYSA-N
XLogP5.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 3592343
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858806
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 44530001
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
4-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8582749
2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760669
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 109019781
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
4-methyl-N-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 166858230
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 785695

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide?
The IUPAC name of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide (CID 42858990) is 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(c4cccc(C)c4C)CC3)cc2)cc1.
What is the InChIKey of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide?
The InChIKey is BCQGDRPBJXYOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-20-7-13-25(14-8-20)28-27(31)24-11-9-23(10-12-24)19-29-15-17-30(18-16-29)26-6-4-5-21(2)22(26)3/h4-14H,15-19H2,1-3H3,(H,28,31).
What are the key properties of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide?
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide has a molecular weight of 413.57 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 42858990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).