propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate

C20H24FN3O2 — CID 100633850

IUPACpropan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(N)c1
InChIInChI=1S/C20H24FN3O2/c1-14(2)26-20(25)15-7-8-19(17(22)13-15)24-11-9-23(10-12-24)18-6-4-3-5-16(18)21/h3-8,13-14H,9-12,22H2,1-2H3
InChIKeyYRGHHHPFPQGSPH-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.30
Rot. Bonds4

About propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate

propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate (PubChem CID 100633850) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate
PubChem CID100633850
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Namepropan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(N)c1
InChIInChI=1S/C20H24FN3O2/c1-14(2)26-20(25)15-7-8-19(17(22)13-15)24-11-9-23(10-12-24)18-6-4-3-5-16(18)21/h3-8,13-14H,9-12,22H2,1-2H3
InChIKeyYRGHHHPFPQGSPH-UHFFFAOYSA-N
XLogP3.30
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzamide
CID 100633877
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
2-amino-1-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]propan-1-one
CID 83971999
methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]propanoate
CID 51074732
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
propan-2-yl 1-methyl-2,3-dihydroindole-5-carboxylate
CID 133062973
(2S)-2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827006
methyl 3-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 60649342
propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129451354
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107023626
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 112683958

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate?
The IUPAC name of propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate (CID 100633850) is propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate is CC(C)OC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(N)c1.
What is the InChIKey of propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate?
The InChIKey is YRGHHHPFPQGSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-14(2)26-20(25)15-7-8-19(17(22)13-15)24-11-9-23(10-12-24)18-6-4-3-5-16(18)21/h3-8,13-14H,9-12,22H2,1-2H3.
What are the key properties of propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate?
propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate has a molecular weight of 357.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 100633850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).