2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine

C21H36FN5O2 — CID 118162404

IUPAC2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine
SMILESCCOC(CNCc1ccc(F)c(N2CC(N3CCN(CC)CC3)C2)n1)OCC
InChIInChI=1S/C21H36FN5O2/c1-4-25-9-11-26(12-10-25)18-15-27(16-18)21-19(22)8-7-17(24-21)13-23-14-20(28-5-2)29-6-3/h7-8,18,20,23H,4-6,9-16H2,1-3H3
InChIKeyOYYSDRHYZTXIFG-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.54
Rot. Bonds11

About 2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine

2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine (PubChem CID 118162404) has the molecular formula C21H36FN5O2 and a molecular weight of 409.55 g/mol. Its IUPAC name is 2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine
PubChem CID118162404
Molecular FormulaC21H36FN5O2
Molecular Weight409.55 g/mol
Exact Mass409.29
IUPAC Name2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine
SMILESCCOC(CNCc1ccc(F)c(N2CC(N3CCN(CC)CC3)C2)n1)OCC
InChIInChI=1S/C21H36FN5O2/c1-4-25-9-11-26(12-10-25)18-15-27(16-18)21-19(22)8-7-17(24-21)13-23-14-20(28-5-2)29-6-3/h7-8,18,20,23H,4-6,9-16H2,1-3H3
InChIKeyOYYSDRHYZTXIFG-UHFFFAOYSA-N
XLogP1.54
TPSA53.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine?
The IUPAC name of 2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine (CID 118162404) is 2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine?
The canonical SMILES for 2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine is CCOC(CNCc1ccc(F)c(N2CC(N3CCN(CC)CC3)C2)n1)OCC.
What is the InChIKey of 2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine?
The InChIKey is OYYSDRHYZTXIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5O2/c1-4-25-9-11-26(12-10-25)18-15-27(16-18)21-19(22)8-7-17(24-21)13-23-14-20(28-5-2)29-6-3/h7-8,18,20,23H,4-6,9-16H2,1-3H3.
What are the key properties of 2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine?
2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine has a molecular weight of 409.55 g/mol, XLogP of 1.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 118162404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).