ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate

C21H24FN3O3 — CID 2210882

IUPACethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H24FN3O3/c1-2-28-20(26)17-6-8-19(9-7-17)23-21(27)25-12-10-24(11-13-25)15-16-4-3-5-18(22)14-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,27)
InChIKeyZDSJJNXVTYHKJU-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.35
Rot. Bonds5

About ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 2210882) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID2210882
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Nameethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H24FN3O3/c1-2-28-20(26)17-6-8-19(9-7-17)23-21(27)25-12-10-24(11-13-25)15-16-4-3-5-18(22)14-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,27)
InChIKeyZDSJJNXVTYHKJU-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate (CID 2210882) is ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is ZDSJJNXVTYHKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-2-28-20(26)17-6-8-19(9-7-17)23-21(27)25-12-10-24(11-13-25)15-16-4-3-5-18(22)14-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 385.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 2210882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).