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

C20H25ClFN3O2+2 — CID 9260240

IUPAC2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](CCOc2ccc(Cl)cc2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C20H23ClFN3O2/c21-16-4-6-19(7-5-16)27-13-12-24-8-10-25(11-9-24)15-20(26)23-18-3-1-2-17(22)14-18/h1-7,14H,8-13,15H2,(H,23,26)/p+2
InChIKeyNQMDZSYOFIPZKM-UHFFFAOYSA-P
MW393.89 g/mol
LogP0.28
Rot. Bonds7

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

2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 9260240) has the molecular formula C20H25ClFN3O2+2 and a molecular weight of 393.89 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID9260240
Molecular FormulaC20H25ClFN3O2+2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](CCOc2ccc(Cl)cc2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C20H23ClFN3O2/c21-16-4-6-19(7-5-16)27-13-12-24-8-10-25(11-9-24)15-20(26)23-18-3-1-2-17(22)14-18/h1-7,14H,8-13,15H2,(H,23,26)/p+2
InChIKeyNQMDZSYOFIPZKM-UHFFFAOYSA-P
XLogP0.28
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711182
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9259161
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
N-naphthalen-2-yl-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259816
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8754880
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8690981
3-[[2-(4-chlorophenoxy)acetyl]amino]-N-(3-fluorophenyl)benzamide
CID 55888092
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9260199

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (CID 9260240) is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is O=C(C[NH+]1CC[NH+](CCOc2ccc(Cl)cc2)CC1)Nc1cccc(F)c1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is NQMDZSYOFIPZKM-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H23ClFN3O2/c21-16-4-6-19(7-5-16)27-13-12-24-8-10-25(11-9-24)15-20(26)23-18-3-1-2-17(22)14-18/h1-7,14H,8-13,15H2,(H,23,26)/p+2.
What are the key properties of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 393.89 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 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9260240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).