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

C21H28ClN3O3+2 — CID 9260155

IUPAC2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O3/c1-27-19-8-4-18(5-9-19)23-21(26)16-25-12-10-24(11-13-25)14-15-28-20-6-2-17(22)3-7-20/h2-9H,10-16H2,1H3,(H,23,26)/p+2
InChIKeyJGQBHTKGHWJBJY-UHFFFAOYSA-P
MW405.93 g/mol
LogP0.15
Rot. Bonds8

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

2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 9260155) has the molecular formula C21H28ClN3O3+2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID9260155
Molecular FormulaC21H28ClN3O3+2
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O3/c1-27-19-8-4-18(5-9-19)23-21(26)16-25-12-10-24(11-13-25)14-15-28-20-6-2-17(22)3-7-20/h2-9H,10-16H2,1H3,(H,23,26)/p+2
InChIKeyJGQBHTKGHWJBJY-UHFFFAOYSA-P
XLogP0.15
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9259161
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9260240
N-(2,4-dimethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259349
N-naphthalen-2-yl-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259816
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
N-(4-chlorophenyl)-2-[2-(4-methoxyphenoxy)ethylamino]acetamide
CID 109005237
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9260199
2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 5062155
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259105
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259647

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide (CID 9260155) is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[NH+]2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is JGQBHTKGHWJBJY-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26ClN3O3/c1-27-19-8-4-18(5-9-19)23-21(26)16-25-12-10-24(11-13-25)14-15-28-20-6-2-17(22)3-7-20/h2-9H,10-16H2,1H3,(H,23,26)/p+2.
What are the key properties of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 405.93 g/mol, XLogP of 0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 9260155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).