N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C22H31N3O+2 — CID 9257531

IUPACN-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccc(C)c(NC(=O)C[NH+]2CC[NH+](Cc3ccccc3C)CC2)c1
InChIInChI=1S/C22H29N3O/c1-17-8-9-19(3)21(14-17)23-22(26)16-25-12-10-24(11-13-25)15-20-7-5-4-6-18(20)2/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)/p+2
InChIKeyBRFVNFBALMZGAW-UHFFFAOYSA-P
MW353.51 g/mol
LogP0.53
Rot. Bonds5

About N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9257531) has the molecular formula C22H31N3O+2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9257531
Molecular FormulaC22H31N3O+2
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccc(C)c(NC(=O)C[NH+]2CC[NH+](Cc3ccccc3C)CC2)c1
InChIInChI=1S/C22H29N3O/c1-17-8-9-19(3)21(14-17)23-22(26)16-25-12-10-24(11-13-25)15-20-7-5-4-6-18(20)2/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)/p+2
InChIKeyBRFVNFBALMZGAW-UHFFFAOYSA-P
XLogP0.53
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744627
N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257348
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 9258930
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257321
1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-(2,5-dimethylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 78991426
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 889351
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8902512
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9257531) is N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1ccc(C)c(NC(=O)C[NH+]2CC[NH+](Cc3ccccc3C)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is BRFVNFBALMZGAW-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29N3O/c1-17-8-9-19(3)21(14-17)23-22(26)16-25-12-10-24(11-13-25)15-20-7-5-4-6-18(20)2/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)/p+2.
What are the key properties of N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 353.51 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9257531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).