methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate

C21H24FN3O3 — CID 113109144

IUPACmethyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H24FN3O3/c1-28-20(26)17-4-8-19(9-5-17)23-21(27)25-14-12-24(13-15-25)11-10-16-2-6-18(22)7-3-16/h2-9H,10-15H2,1H3,(H,23,27)
InChIKeyXEBGSBZGYRBDGP-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.00
Rot. Bonds5

About methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 113109144) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID113109144
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Namemethyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H24FN3O3/c1-28-20(26)17-4-8-19(9-5-17)23-21(27)25-14-12-24(13-15-25)11-10-16-2-6-18(22)7-3-16/h2-9H,10-15H2,1H3,(H,23,27)
InChIKeyXEBGSBZGYRBDGP-UHFFFAOYSA-N
XLogP3.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 3030092
N-(4-ethylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104950
1-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-N-(4-fluorophenyl)piperazine-1,4-dicarboxamide
CID 175260722
4-[2-(4-fluorophenyl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113109129
4-[2-(4-chlorophenyl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113109898
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
N-(2,6-dichlorophenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109157
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107573
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate (CID 113109144) is methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is XEBGSBZGYRBDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-28-20(26)17-4-8-19(9-5-17)23-21(27)25-14-12-24(13-15-25)11-10-16-2-6-18(22)7-3-16/h2-9H,10-15H2,1H3,(H,23,27).
What are the key properties of methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 385.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113109144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).