propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate

C22H27FN3O3+ — CID 8703836

IUPACpropyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H26FN3O3/c1-2-15-29-22(28)17-3-7-19(8-4-17)24-21(27)16-25-11-13-26(14-12-25)20-9-5-18(23)6-10-20/h3-10H,2,11-16H2,1H3,(H,24,27)/p+1
InChIKeyLCAIDTDCGZGPFL-UHFFFAOYSA-O
MW400.47 g/mol
LogP1.74
Rot. Bonds7

About propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate

propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 8703836) has the molecular formula C22H27FN3O3+ and a molecular weight of 400.47 g/mol. Its IUPAC name is propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID8703836
Molecular FormulaC22H27FN3O3+
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Namepropyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H26FN3O3/c1-2-15-29-22(28)17-3-7-19(8-4-17)24-21(27)16-25-11-13-26(14-12-25)20-9-5-18(23)6-10-20/h3-10H,2,11-16H2,1H3,(H,24,27)/p+1
InChIKeyLCAIDTDCGZGPFL-UHFFFAOYSA-O
XLogP1.74
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8725016
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2478164
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8687835
propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8690545
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251
N-(3,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958471
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 3703732
ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8529311
N-(4-fluorophenyl)-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 2697479
N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 3494423

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate (CID 8703836) is propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is LCAIDTDCGZGPFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26FN3O3/c1-2-15-29-22(28)17-3-7-19(8-4-17)24-21(27)16-25-11-13-26(14-12-25)20-9-5-18(23)6-10-20/h3-10H,2,11-16H2,1H3,(H,24,27)/p+1.
What are the key properties of propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 400.47 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8703836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).