2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

C21H30N4O4+2 — CID 8619760

IUPAC2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C21H28N4O4/c1-27-17-13-19(29-3)18(28-2)12-16(17)14-23-21(26)15-24-8-10-25(11-9-24)20-6-4-5-7-22-20/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,23,26)/p+2
InChIKeyPCIOYGALYKICSX-UHFFFAOYSA-P
MW402.50 g/mol
LogP-0.45
Rot. Bonds8

About 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 8619760) has the molecular formula C21H30N4O4+2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID8619760
Molecular FormulaC21H30N4O4+2
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C21H28N4O4/c1-27-17-13-19(29-3)18(28-2)12-16(17)14-23-21(26)15-24-8-10-25(11-9-24)20-6-4-5-7-22-20/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,23,26)/p+2
InChIKeyPCIOYGALYKICSX-UHFFFAOYSA-P
XLogP-0.45
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619465
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858
N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8619861
N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 8617123
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8616442
N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
CID 8548671
N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide (CID 8619760) is 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(OC)c(OC)cc1CNC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is PCIOYGALYKICSX-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N4O4/c1-27-17-13-19(29-3)18(28-2)12-16(17)14-23-21(26)15-24-8-10-25(11-9-24)20-6-4-5-7-22-20/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,23,26)/p+2.
What are the key properties of 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 402.50 g/mol, XLogP of -0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 8619760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).