ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate

C17H21N3O4 — CID 90431102

IUPACethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2ccnc(OCCOCCN)c2)n1
InChIInChI=1S/C17H21N3O4/c1-2-23-17(21)15-5-3-4-14(20-15)13-6-8-19-16(12-13)24-11-10-22-9-7-18/h3-6,8,12H,2,7,9-11,18H2,1H3
InChIKeyRACOPAZCJDVIRP-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.67
Rot. Bonds9

About ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate

ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate (PubChem CID 90431102) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate
PubChem CID90431102
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2ccnc(OCCOCCN)c2)n1
InChIInChI=1S/C17H21N3O4/c1-2-23-17(21)15-5-3-4-14(20-15)13-6-8-19-16(12-13)24-11-10-22-9-7-18/h3-6,8,12H,2,7,9-11,18H2,1H3
InChIKeyRACOPAZCJDVIRP-UHFFFAOYSA-N
XLogP1.67
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate (CID 90431102) is ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-c2ccnc(OCCOCCN)c2)n1.
What is the InChIKey of ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate?
The InChIKey is RACOPAZCJDVIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-23-17(21)15-5-3-4-14(20-15)13-6-8-19-16(12-13)24-11-10-22-9-7-18/h3-6,8,12H,2,7,9-11,18H2,1H3.
What are the key properties of ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate?
ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 90431102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).