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

C21H29N3O — CID 6626025

IUPACN-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCCCN(C)C(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2
InChIInChI=1S/C21H29N3O/c1-4-5-14-23(3)21(25)19-18-9-7-6-8-15-24(18)20(22-19)17-12-10-16(2)11-13-17/h10-13H,4-9,14-15H2,1-3H3
InChIKeyFWSAVKAPSWEACV-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.46
Rot. Bonds5

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

N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 6626025) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID6626025
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC NameN-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCCCN(C)C(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2
InChIInChI=1S/C21H29N3O/c1-4-5-14-23(3)21(25)19-18-9-7-6-8-15-24(18)20(22-19)17-12-10-16(2)11-13-17/h10-13H,4-9,14-15H2,1-3H3
InChIKeyFWSAVKAPSWEACV-UHFFFAOYSA-N
XLogP4.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepane-1-carbonyl)-N-butyl-N-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 109077149
N-(2-ethylphenyl)-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551165
1-N-butyl-1-N,3-N-dimethyl-3-N-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109077154
1-N-butyl-3-N-(3,5-dimethylphenyl)-1-N-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109077160
N-ethyl-N-(4-ethylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551169
N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551179
N-benzyl-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 46273787
1-N-butyl-1-N-methyl-3-N-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109077151
1-N-butyl-3-N-cyclohexyl-1-N-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109074782
3-N-benzyl-1-N-butyl-3-N-ethyl-1-N-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109076403
[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-propylpiperazin-1-yl)methanone
CID 22551147
1-N-butyl-3-N-(2-methoxyethyl)-1-N-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109075107

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 6626025) is N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCCCN(C)C(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2.
What is the InChIKey of N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is FWSAVKAPSWEACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-4-5-14-23(3)21(25)19-18-9-7-6-8-15-24(18)20(22-19)17-12-10-16(2)11-13-17/h10-13H,4-9,14-15H2,1-3H3.
What are the key properties of N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 339.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 6626025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).