2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide

C33H38N6O2 — CID 134499278

IUPAC2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N1CCN(C(=O)c2cc(CN3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIInChI=1S/C33H38N6O2/c1-24-20-25(2)29(21-27(24)23-36-12-14-37(15-13-36)30-10-6-4-8-26(30)22-34)33(41)39-18-16-38(17-19-39)31-11-7-5-9-28(31)32(40)35-3/h4-11,20-21H,12-19,23H2,1-3H3,(H,35,40)
InChIKeyODLIWVNWXPSQJR-UHFFFAOYSA-N
MW550.71 g/mol
LogP3.82
Rot. Bonds6

About 2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide

2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 134499278) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
PubChem CID134499278
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N1CCN(C(=O)c2cc(CN3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIInChI=1S/C33H38N6O2/c1-24-20-25(2)29(21-27(24)23-36-12-14-37(15-13-36)30-10-6-4-8-26(30)22-34)33(41)39-18-16-38(17-19-39)31-11-7-5-9-28(31)32(40)35-3/h4-11,20-21H,12-19,23H2,1-3H3,(H,35,40)
InChIKeyODLIWVNWXPSQJR-UHFFFAOYSA-N
XLogP3.82
TPSA82.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane
CID 142349045
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate
CID 134513863
[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 134514041
[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
CID 142349037
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of 2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide (CID 134499278) is 2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for 2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide is CNC(=O)c1ccccc1N1CCN(C(=O)c2cc(CN3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.
What is the InChIKey of 2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide?
The InChIKey is ODLIWVNWXPSQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-24-20-25(2)29(21-27(24)23-36-12-14-37(15-13-36)30-10-6-4-8-26(30)22-34)33(41)39-18-16-38(17-19-39)31-11-7-5-9-28(31)32(40)35-3/h4-11,20-21H,12-19,23H2,1-3H3,(H,35,40).
What are the key properties of 2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide?
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 550.71 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 134499278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).