N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C23H33N3O+2 — CID 8744627

IUPACN-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccc(C)c(C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C23H31N3O/c1-17-8-9-18(2)21(14-17)15-25-10-12-26(13-11-25)16-22(27)24-23-19(3)6-5-7-20(23)4/h5-9,14H,10-13,15-16H2,1-4H3,(H,24,27)/p+2
InChIKeyZDPLEIGYTMTHOJ-UHFFFAOYSA-P
MW367.54 g/mol
LogP0.84
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8744627) has the molecular formula C23H33N3O+2 and a molecular weight of 367.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8744627
Molecular FormulaC23H33N3O+2
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccc(C)c(C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C23H31N3O/c1-17-8-9-18(2)21(14-17)15-25-10-12-26(13-11-25)16-22(27)24-23-19(3)6-5-7-20(23)4/h5-9,14H,10-13,15-16H2,1-4H3,(H,24,27)/p+2
InChIKeyZDPLEIGYTMTHOJ-UHFFFAOYSA-P
XLogP0.84
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257531
N-(2,6-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperidin-1-ium-1-yl]acetamide
CID 7435645
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997053
N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744737
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
CID 8917672
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
N-(2,6-dimethylphenyl)-2-[(2,5-dimethylphenyl)methyl-methylamino]acetamide
CID 9221850
N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917691
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435795

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8744627) is N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1ccc(C)c(C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is ZDPLEIGYTMTHOJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H31N3O/c1-17-8-9-18(2)21(14-17)15-25-10-12-26(13-11-25)16-22(27)24-23-19(3)6-5-7-20(23)4/h5-9,14H,10-13,15-16H2,1-4H3,(H,24,27)/p+2.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 367.54 g/mol, XLogP of 0.84, 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-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8744627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).