2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide

C22H31N3O4+2 — CID 9259161

IUPAC2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1ccc(OCC[NH+]2CC[NH+](CC(=O)Nc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C22H29N3O4/c1-27-19-6-8-20(9-7-19)29-15-14-24-10-12-25(13-11-24)17-22(26)23-18-4-3-5-21(16-18)28-2/h3-9,16H,10-15,17H2,1-2H3,(H,23,26)/p+2
InChIKeyZBJGKXIMRQXUGU-UHFFFAOYSA-P
MW401.51 g/mol
LogP-0.50
Rot. Bonds9

About 2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide

2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 9259161) has the molecular formula C22H31N3O4+2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID9259161
Molecular FormulaC22H31N3O4+2
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1ccc(OCC[NH+]2CC[NH+](CC(=O)Nc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C22H29N3O4/c1-27-19-6-8-20(9-7-19)29-15-14-24-10-12-25(13-11-24)17-22(26)23-18-4-3-5-21(16-18)28-2/h3-9,16H,10-15,17H2,1-2H3,(H,23,26)/p+2
InChIKeyZBJGKXIMRQXUGU-UHFFFAOYSA-P
XLogP-0.50
TPSA65.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
N-(2,4-dimethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259349
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
N-naphthalen-2-yl-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259816
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9260240
N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711182
N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259105
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590569
2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 9259831
N-[2-(2-methoxyphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide (CID 9259161) is 2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide is COc1ccc(OCC[NH+]2CC[NH+](CC(=O)Nc3cccc(OC)c3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is ZBJGKXIMRQXUGU-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29N3O4/c1-27-19-6-8-20(9-7-19)29-15-14-24-10-12-25(13-11-24)17-22(26)23-18-4-3-5-21(16-18)28-2/h3-9,16H,10-15,17H2,1-2H3,(H,23,26)/p+2.
What are the key properties of 2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide?
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 401.51 g/mol, XLogP of -0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 9259161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).