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

C18H20FN3O2 — CID 91684402

IUPACmethyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(N)c1
InChIInChI=1S/C18H20FN3O2/c1-24-18(23)13-2-7-17(16(20)12-13)22-10-8-21(9-11-22)15-5-3-14(19)4-6-15/h2-7,12H,8-11,20H2,1H3
InChIKeyXJEGVYWLRDRUAV-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.52
Rot. Bonds3

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

methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate (PubChem CID 91684402) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
PubChem CID91684402
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Namemethyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(N)c1
InChIInChI=1S/C18H20FN3O2/c1-24-18(23)13-2-7-17(16(20)12-13)22-10-8-21(9-11-22)15-5-3-14(19)4-6-15/h2-7,12H,8-11,20H2,1H3
InChIKeyXJEGVYWLRDRUAV-UHFFFAOYSA-N
XLogP2.52
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129451354
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 100634630
propan-2-yl 3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzoate
CID 100633850
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891853
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 19627015
methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
CID 82778063

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate (CID 91684402) is methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The InChIKey is XJEGVYWLRDRUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-24-18(23)13-2-7-17(16(20)12-13)22-10-8-21(9-11-22)15-5-3-14(19)4-6-15/h2-7,12H,8-11,20H2,1H3.
What are the key properties of methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate has a molecular weight of 329.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 91684402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).