5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate

C21H21N3O2 — CID 68586836

IUPAC5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate
SMILESO.c1ccc(Cc2ccc(OCCn3ccc4ncnc-4c3)cc2)cc1
InChIInChI=1S/C21H19N3O.H2O/c1-2-4-17(5-3-1)14-18-6-8-19(9-7-18)25-13-12-24-11-10-20-21(15-24)23-16-22-20;/h1-11,15-16H,12-14H2;1H2
InChIKeyFNVNLWQQJDZNEM-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.23
Rot. Bonds6

About 5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate

5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate (PubChem CID 68586836) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate.

Molecular Properties

Compound Name5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate
PubChem CID68586836
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate
SMILESO.c1ccc(Cc2ccc(OCCn3ccc4ncnc-4c3)cc2)cc1
InChIInChI=1S/C21H19N3O.H2O/c1-2-4-17(5-3-1)14-18-6-8-19(9-7-18)25-13-12-24-11-10-20-21(15-24)23-16-22-20;/h1-11,15-16H,12-14H2;1H2
InChIKeyFNVNLWQQJDZNEM-UHFFFAOYSA-N
XLogP3.23
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate?
The IUPAC name of 5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate (CID 68586836) is 5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate.
What is the SMILES notation for 5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate?
The canonical SMILES for 5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate is O.c1ccc(Cc2ccc(OCCn3ccc4ncnc-4c3)cc2)cc1.
What is the InChIKey of 5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate?
The InChIKey is FNVNLWQQJDZNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O.H2O/c1-2-4-17(5-3-1)14-18-6-8-19(9-7-18)25-13-12-24-11-10-20-21(15-24)23-16-22-20;/h1-11,15-16H,12-14H2;1H2.
What are the key properties of 5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate?
5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate has a molecular weight of 347.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylphenoxy)ethyl]imidazo[4,5-c]pyridine;hydrate is sourced from PubChem (CID 68586836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).