methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate

C21H26N2O6 — CID 177176255

IUPACmethyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CN)ncc1Oc1ccc(OCCOC2CCOCC2)cc1
InChIInChI=1S/C21H26N2O6/c1-25-21(24)19-12-15(13-22)23-14-20(19)29-18-4-2-16(3-5-18)27-10-11-28-17-6-8-26-9-7-17/h2-5,12,14,17H,6-11,13,22H2,1H3
InChIKeyYVVLXHYTBAULLL-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.69
Rot. Bonds9

About methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate

methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate (PubChem CID 177176255) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate
PubChem CID177176255
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namemethyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CN)ncc1Oc1ccc(OCCOC2CCOCC2)cc1
InChIInChI=1S/C21H26N2O6/c1-25-21(24)19-12-15(13-22)23-14-20(19)29-18-4-2-16(3-5-18)27-10-11-28-17-6-8-26-9-7-17/h2-5,12,14,17H,6-11,13,22H2,1H3
InChIKeyYVVLXHYTBAULLL-UHFFFAOYSA-N
XLogP2.69
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate (CID 177176255) is methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate is COC(=O)c1cc(CN)ncc1Oc1ccc(OCCOC2CCOCC2)cc1.
What is the InChIKey of methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate?
The InChIKey is YVVLXHYTBAULLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-25-21(24)19-12-15(13-22)23-14-20(19)29-18-4-2-16(3-5-18)27-10-11-28-17-6-8-26-9-7-17/h2-5,12,14,17H,6-11,13,22H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate?
methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]pyridine-4-carboxylate is sourced from PubChem (CID 177176255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).