3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine

C16H20N2O — CID 913193

IUPAC3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILESCCOc1ccc(-c2cnc3n2CCCCC3)cc1
InChIInChI=1S/C16H20N2O/c1-2-19-14-9-7-13(8-10-14)15-12-17-16-6-4-3-5-11-18(15)16/h7-10,12H,2-6,11H2,1H3
InChIKeyPALRXTFYFQKSTE-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.68
Rot. Bonds3

About 3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine

3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine (PubChem CID 913193) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
PubChem CID913193
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILESCCOc1ccc(-c2cnc3n2CCCCC3)cc1
InChIInChI=1S/C16H20N2O/c1-2-19-14-9-7-13(8-10-14)15-12-17-16-6-4-3-5-11-18(15)16/h7-10,12H,2-6,11H2,1H3
InChIKeyPALRXTFYFQKSTE-UHFFFAOYSA-N
XLogP3.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The IUPAC name of 3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine (CID 913193) is 3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The canonical SMILES for 3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine is CCOc1ccc(-c2cnc3n2CCCCC3)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The InChIKey is PALRXTFYFQKSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-19-14-9-7-13(8-10-14)15-12-17-16-6-4-3-5-11-18(15)16/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine has a molecular weight of 256.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine is sourced from PubChem (CID 913193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).