propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate

C20H24FN3O2 — CID 129450821

IUPACpropyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
SMILESCCCOC(=O)c1cc(N)ccc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3O2/c1-2-13-26-20(25)18-14-16(22)5-8-19(18)24-11-9-23(10-12-24)17-6-3-15(21)4-7-17/h3-8,14H,2,9-13,22H2,1H3
InChIKeyCHCQIKCHFGZHGA-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.30
Rot. Bonds5

About propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate

propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate (PubChem CID 129450821) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
PubChem CID129450821
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Namepropyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
SMILESCCCOC(=O)c1cc(N)ccc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3O2/c1-2-13-26-20(25)18-14-16(22)5-8-19(18)24-11-9-23(10-12-24)17-6-3-15(21)4-7-17/h3-8,14H,2,9-13,22H2,1H3
InChIKeyCHCQIKCHFGZHGA-UHFFFAOYSA-N
XLogP3.30
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The IUPAC name of propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate (CID 129450821) is propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The canonical SMILES for propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate is CCCOC(=O)c1cc(N)ccc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The InChIKey is CHCQIKCHFGZHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-2-13-26-20(25)18-14-16(22)5-8-19(18)24-11-9-23(10-12-24)17-6-3-15(21)4-7-17/h3-8,14H,2,9-13,22H2,1H3.
What are the key properties of propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate has a molecular weight of 357.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 129450821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).