2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate

C14H20FN3O2 — CID 82891975

IUPAC2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate
SMILESCN1CCN(CCOC(=O)c2cc(N)ccc2F)CC1
InChIInChI=1S/C14H20FN3O2/c1-17-4-6-18(7-5-17)8-9-20-14(19)12-10-11(16)2-3-13(12)15/h2-3,10H,4-9,16H2,1H3
InChIKeyNFELJFSKJWPVHZ-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.81
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate

2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate (PubChem CID 82891975) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate
PubChem CID82891975
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate
SMILESCN1CCN(CCOC(=O)c2cc(N)ccc2F)CC1
InChIInChI=1S/C14H20FN3O2/c1-17-4-6-18(7-5-17)8-9-20-14(19)12-10-11(16)2-3-13(12)15/h2-3,10H,4-9,16H2,1H3
InChIKeyNFELJFSKJWPVHZ-UHFFFAOYSA-N
XLogP0.81
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate (CID 82891975) is 2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate is CN1CCN(CCOC(=O)c2cc(N)ccc2F)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate?
The InChIKey is NFELJFSKJWPVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-17-4-6-18(7-5-17)8-9-20-14(19)12-10-11(16)2-3-13(12)15/h2-3,10H,4-9,16H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate?
2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate has a molecular weight of 281.33 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate is sourced from PubChem (CID 82891975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).