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

C21H27ClFN3O+2 — CID 8599706

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1)NCCc1ccccc1F
InChIInChI=1S/C21H25ClFN3O/c22-19-6-3-4-17(14-19)15-25-10-12-26(13-11-25)16-21(27)24-9-8-18-5-1-2-7-20(18)23/h1-7,14H,8-13,15-16H2,(H,24,27)/p+2
InChIKeyIHKYGEAAGHAXLB-UHFFFAOYSA-P
MW391.92 g/mol
LogP0.12
Rot. Bonds7

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

2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide (PubChem CID 8599706) has the molecular formula C21H27ClFN3O+2 and a molecular weight of 391.92 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
PubChem CID8599706
Molecular FormulaC21H27ClFN3O+2
Molecular Weight391.92 g/mol
Exact Mass391.18
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1)NCCc1ccccc1F
InChIInChI=1S/C21H25ClFN3O/c22-19-6-3-4-17(14-19)15-25-10-12-26(13-11-25)16-21(27)24-9-8-18-5-1-2-7-20(18)23/h1-7,14H,8-13,15-16H2,(H,24,27)/p+2
InChIKeyIHKYGEAAGHAXLB-UHFFFAOYSA-P
XLogP0.12
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8690981
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide
CID 9258784
1-N-[2-(3-chlorophenyl)ethyl]-1-N'-[2-(2-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977360
2-N-[2-(3-chlorophenyl)ethyl]-1-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109137606
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 9258531
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8599590
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134721
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8625292
N-[2-(2-fluorophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8549219
N'-[2-(2-fluorophenyl)ethyl]-N-(2-phenylethyl)propanediamide
CID 108947912

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide (CID 8599706) is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide is O=C(C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1)NCCc1ccccc1F.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide?
The InChIKey is IHKYGEAAGHAXLB-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25ClFN3O/c22-19-6-3-4-17(14-19)15-25-10-12-26(13-11-25)16-21(27)24-9-8-18-5-1-2-7-20(18)23/h1-7,14H,8-13,15-16H2,(H,24,27)/p+2.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide?
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide has a molecular weight of 391.92 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 8599706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).