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

C20H24FN3O2 — CID 129451354

IUPACpropyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(N)c1
InChIInChI=1S/C20H24FN3O2/c1-2-13-26-20(25)15-3-8-19(18(22)14-15)24-11-9-23(10-12-24)17-6-4-16(21)5-7-17/h3-8,14H,2,9-13,22H2,1H3
InChIKeyKAIHDXAREBXJQQ-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.30
Rot. Bonds5

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

propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate (PubChem CID 129451354) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
PubChem CID129451354
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Namepropyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(N)c1
InChIInChI=1S/C20H24FN3O2/c1-2-13-26-20(25)15-3-8-19(18(22)14-15)24-11-9-23(10-12-24)17-6-4-16(21)5-7-17/h3-8,14H,2,9-13,22H2,1H3
InChIKeyKAIHDXAREBXJQQ-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129450821
propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000034
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
propyl 3-amino-4-fluorobenzoate
CID 60834719
propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8703836
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 19627015
propyl 4-imidazolidin-1-ylbenzoate
CID 141172883
propyl 3-piperazin-1-ylbenzoate
CID 175170803
ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 46371760
[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 100634630

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The IUPAC name of propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate (CID 129451354) is propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The canonical SMILES for propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate is CCCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(N)c1.
What is the InChIKey of propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The InChIKey is KAIHDXAREBXJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-2-13-26-20(25)15-3-8-19(18(22)14-15)24-11-9-23(10-12-24)17-6-4-16(21)5-7-17/h3-8,14H,2,9-13,22H2,1H3.
What are the key properties of propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
propyl 3-amino-4-[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 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 129451354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).