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

C25H29N3O — CID 22551179

IUPACN-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCN(C(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2)c1ccccc1C
InChIInChI=1S/C25H29N3O/c1-4-27(21-11-8-7-10-19(21)3)25(29)23-22-12-6-5-9-17-28(22)24(26-23)20-15-13-18(2)14-16-20/h7-8,10-11,13-16H,4-6,9,12,17H2,1-3H3
InChIKeyDZLHPDINJJRJKJ-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.56
Rot. Bonds4

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

N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 22551179) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID22551179
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC NameN-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCN(C(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2)c1ccccc1C
InChIInChI=1S/C25H29N3O/c1-4-27(21-11-8-7-10-19(21)3)25(29)23-22-12-6-5-9-17-28(22)24(26-23)20-15-13-18(2)14-16-20/h7-8,10-11,13-16H,4-6,9,12,17H2,1-3H3
InChIKeyDZLHPDINJJRJKJ-UHFFFAOYSA-N
XLogP5.56
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 22551179) is N-ethyl-N-(2-methylphenyl)-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-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCN(C(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2)c1ccccc1C.
What is the InChIKey of N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is DZLHPDINJJRJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-4-27(21-11-8-7-10-19(21)3)25(29)23-22-12-6-5-9-17-28(22)24(26-23)20-15-13-18(2)14-16-20/h7-8,10-11,13-16H,4-6,9,12,17H2,1-3H3.
What are the key properties of N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 22551179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).