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

C23H33N3O2+2 — CID 8917394

IUPACN-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(CC[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-18-5-4-6-19(2)23(18)24-22(27)17-26-15-13-25(14-16-26)12-11-20-7-9-21(28-3)10-8-20/h4-10H,11-17H2,1-3H3,(H,24,27)/p+2
InChIKeyVNKIJZCEKPSACB-UHFFFAOYSA-P
MW383.54 g/mol
LogP0.28
Rot. Bonds7

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

N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8917394) has the molecular formula C23H33N3O2+2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8917394
Molecular FormulaC23H33N3O2+2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(CC[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-18-5-4-6-19(2)23(18)24-22(27)17-26-15-13-25(14-16-26)12-11-20-7-9-21(28-3)10-8-20/h4-10H,11-17H2,1-3H3,(H,24,27)/p+2
InChIKeyVNKIJZCEKPSACB-UHFFFAOYSA-P
XLogP0.28
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744648
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-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744737
N-(2,6-dimethylphenyl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]acetamide
CID 26904107
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556286
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
methyl (2R,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8917633
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9259161
methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8917626
N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917691

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8917394) is N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(CC[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is VNKIJZCEKPSACB-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H31N3O2/c1-18-5-4-6-19(2)23(18)24-22(27)17-26-15-13-25(14-16-26)12-11-20-7-9-21(28-3)10-8-20/h4-10H,11-17H2,1-3H3,(H,24,27)/p+2.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 383.54 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8917394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).