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

C21H28FN3O2+2 — CID 8711182

IUPACN-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(OCC[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H26FN3O2/c1-17-4-2-7-20(14-17)27-13-12-24-8-10-25(11-9-24)16-21(26)23-19-6-3-5-18(22)15-19/h2-7,14-15H,8-13,16H2,1H3,(H,23,26)/p+2
InChIKeyBHWKJMYHLWWNQE-UHFFFAOYSA-P
MW373.47 g/mol
LogP-0.06
Rot. Bonds7

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

N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8711182) has the molecular formula C21H28FN3O2+2 and a molecular weight of 373.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8711182
Molecular FormulaC21H28FN3O2+2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC NameN-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(OCC[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H26FN3O2/c1-17-4-2-7-20(14-17)27-13-12-24-8-10-25(11-9-24)16-21(26)23-19-6-3-5-18(22)15-19/h2-7,14-15H,8-13,16H2,1H3,(H,23,26)/p+2
InChIKeyBHWKJMYHLWWNQE-UHFFFAOYSA-P
XLogP-0.06
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 5-0.06
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-(3-fluorophenyl)acetamide
CID 9260240
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9259161
N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795311
N-naphthalen-2-yl-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259816
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8754880
2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711156
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259409
N-(3-fluorophenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 772239

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8711182) is N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(OCC[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is BHWKJMYHLWWNQE-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26FN3O2/c1-17-4-2-7-20(14-17)27-13-12-24-8-10-25(11-9-24)16-21(26)23-19-6-3-5-18(22)15-19/h2-7,14-15H,8-13,16H2,1H3,(H,23,26)/p+2.
What are the key properties of N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 373.47 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8711182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).