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

C15H18N2 — CID 767584

IUPAC3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILESCc1ccc(-c2cnc3n2CCCCC3)cc1
InChIInChI=1S/C15H18N2/c1-12-6-8-13(9-7-12)14-11-16-15-5-3-2-4-10-17(14)15/h6-9,11H,2-5,10H2,1H3
InChIKeyKGLVKZKEMQNUEJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.58
Rot. Bonds1

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

3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine (PubChem CID 767584) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine.

Molecular Properties

Compound Name3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
PubChem CID767584
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILESCc1ccc(-c2cnc3n2CCCCC3)cc1
InChIInChI=1S/C15H18N2/c1-12-6-8-13(9-7-12)14-11-16-15-5-3-2-4-10-17(14)15/h6-9,11H,2-5,10H2,1H3
InChIKeyKGLVKZKEMQNUEJ-UHFFFAOYSA-N
XLogP3.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The IUPAC name of 3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine (CID 767584) is 3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine.
What is the SMILES notation for 3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The canonical SMILES for 3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine is Cc1ccc(-c2cnc3n2CCCCC3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The InChIKey is KGLVKZKEMQNUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-12-6-8-13(9-7-12)14-11-16-15-5-3-2-4-10-17(14)15/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine has a molecular weight of 226.32 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine is sourced from PubChem (CID 767584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).