N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C22H31N3O+2 — CID 8744806

IUPACN-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C22H29N3O/c1-17-6-4-9-20(14-17)15-24-10-12-25(13-11-24)16-21(26)23-22-18(2)7-5-8-19(22)3/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)/p+2
InChIKeyKWJJZBGSAYIKIN-UHFFFAOYSA-P
MW353.51 g/mol
LogP0.53
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8744806) has the molecular formula C22H31N3O+2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8744806
Molecular FormulaC22H31N3O+2
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C22H29N3O/c1-17-6-4-9-20(14-17)15-24-10-12-25(13-11-24)16-21(26)23-22-18(2)7-5-8-19(22)3/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)/p+2
InChIKeyKWJJZBGSAYIKIN-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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744627
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744737
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9258677
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9293170
N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435502
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8597758
methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8597807
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126768

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8744806) is N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is KWJJZBGSAYIKIN-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29N3O/c1-17-6-4-9-20(14-17)15-24-10-12-25(13-11-24)16-21(26)23-22-18(2)7-5-8-19(22)3/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)/p+2.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(3-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-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8744806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).