2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid

C14H20FN3O2 — CID 63604256

IUPAC2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid
SMILESCCC1CN(c2cc(C(=O)O)c(N)cc2F)CCN1C
InChIInChI=1S/C14H20FN3O2/c1-3-9-8-18(5-4-17(9)2)13-6-10(14(19)20)12(16)7-11(13)15/h6-7,9H,3-5,8,16H2,1-2H3,(H,19,20)
InChIKeyIFSNJCAHSJARGE-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.64
Rot. Bonds3

About 2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid

2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid (PubChem CID 63604256) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid
PubChem CID63604256
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid
SMILESCCC1CN(c2cc(C(=O)O)c(N)cc2F)CCN1C
InChIInChI=1S/C14H20FN3O2/c1-3-9-8-18(5-4-17(9)2)13-6-10(14(19)20)12(16)7-11(13)15/h6-7,9H,3-5,8,16H2,1-2H3,(H,19,20)
InChIKeyIFSNJCAHSJARGE-UHFFFAOYSA-N
XLogP1.64
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 63604640
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540296
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
4-amino-3-(3-ethyl-4-methylpiperazin-1-yl)-N-methylbenzamide
CID 63611183
6-(3-ethyl-4-methylpiperazin-1-yl)-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
CID 80747352
(1S)-1-[4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorophenyl]ethanamine
CID 78946584
2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
CID 81219671
2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
CID 79094464
methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate
CID 63604074
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 55247393
2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid
CID 114087285

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid (CID 63604256) is 2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid is CCC1CN(c2cc(C(=O)O)c(N)cc2F)CCN1C.
What is the InChIKey of 2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid?
The InChIKey is IFSNJCAHSJARGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-3-9-8-18(5-4-17(9)2)13-6-10(14(19)20)12(16)7-11(13)15/h6-7,9H,3-5,8,16H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid?
2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 63604256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).