N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide

C23H34N4O2+2 — CID 8917367

IUPACN-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)c2cc(C)n(C)c2C)CC1
InChIInChI=1S/C23H32N4O2/c1-16-7-6-8-17(2)23(16)24-22(29)15-27-11-9-26(10-12-27)14-21(28)20-13-18(3)25(5)19(20)4/h6-8,13H,9-12,14-15H2,1-5H3,(H,24,29)/p+2
InChIKeyGRTSAQTZFWIORI-UHFFFAOYSA-P
MW398.55 g/mol
LogP-0.14
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8917367) has the molecular formula C23H34N4O2+2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8917367
Molecular FormulaC23H34N4O2+2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)c2cc(C)n(C)c2C)CC1
InChIInChI=1S/C23H32N4O2/c1-16-7-6-8-17(2)23(16)24-22(29)15-27-11-9-26(10-12-27)14-21(28)20-13-18(3)25(5)19(20)4/h6-8,13H,9-12,14-15H2,1-5H3,(H,24,29)/p+2
InChIKeyGRTSAQTZFWIORI-UHFFFAOYSA-P
XLogP-0.14
TPSA59.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8690589
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693567
N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744627
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-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8704673
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2452365
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-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8917367) is N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)c2cc(C)n(C)c2C)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is GRTSAQTZFWIORI-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H32N4O2/c1-16-7-6-8-17(2)23(16)24-22(29)15-27-11-9-26(10-12-27)14-21(28)20-13-18(3)25(5)19(20)4/h6-8,13H,9-12,14-15H2,1-5H3,(H,24,29)/p+2.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 398.55 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8917367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).