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

C26H31N3O — CID 22551169

IUPACN-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCc1ccc(N(CC)C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)cc1
InChIInChI=1S/C26H31N3O/c1-4-20-12-16-22(17-13-20)28(5-2)26(30)24-23-9-7-6-8-18-29(23)25(27-24)21-14-10-19(3)11-15-21/h10-17H,4-9,18H2,1-3H3
InChIKeyGTGHTJFQYLHEOZ-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.81
Rot. Bonds5

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

N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 22551169) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID22551169
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC NameN-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCc1ccc(N(CC)C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)cc1
InChIInChI=1S/C26H31N3O/c1-4-20-12-16-22(17-13-20)28(5-2)26(30)24-23-9-7-6-8-18-29(23)25(27-24)21-14-10-19(3)11-15-21/h10-17H,4-9,18H2,1-3H3
InChIKeyGTGHTJFQYLHEOZ-UHFFFAOYSA-N
XLogP5.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 22551169) is N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCc1ccc(N(CC)C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)cc1.
What is the InChIKey of N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is GTGHTJFQYLHEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-4-20-12-16-22(17-13-20)28(5-2)26(30)24-23-9-7-6-8-18-29(23)25(27-24)21-14-10-19(3)11-15-21/h10-17H,4-9,18H2,1-3H3.
What are the key properties of N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 22551169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).