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

C18H22ClN3O2 — CID 46276305

IUPAC3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCOCCNC(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2
InChIInChI=1S/C18H22ClN3O2/c1-24-12-10-20-18(23)16-15-5-3-2-4-11-22(15)17(21-16)13-6-8-14(19)9-7-13/h6-9H,2-5,10-12H2,1H3,(H,20,23)
InChIKeyJZXNMTNYPQGVJJ-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.31
Rot. Bonds5

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

3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 46276305) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID46276305
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCOCCNC(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2
InChIInChI=1S/C18H22ClN3O2/c1-24-12-10-20-18(23)16-15-5-3-2-4-11-22(15)17(21-16)13-6-8-14(19)9-7-13/h6-9H,2-5,10-12H2,1H3,(H,20,23)
InChIKeyJZXNMTNYPQGVJJ-UHFFFAOYSA-N
XLogP3.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-N-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912086
3-(4-chlorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117248071
3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912007
1-N-(2-methoxyethyl)-3-N-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109075010
methyl 3-[[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate
CID 20912064
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551185
1-N-(3-chloro-4-methylphenyl)-3-N-(2-methoxyethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109075144
1-N-(2-chlorophenyl)-3-N-(2-methoxyethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109075138
3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912009
N-[(3R)-3-hydroxypentyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 97025620
1-N-(2,6-dimethylphenyl)-3-N-(2-methoxyethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109075123
1-(azepane-1-carbonyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
CID 109075111

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 46276305) is 3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is COCCNC(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2.
What is the InChIKey of 3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is JZXNMTNYPQGVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-24-12-10-20-18(23)16-15-5-3-2-4-11-22(15)17(21-16)13-6-8-14(19)9-7-13/h6-9H,2-5,10-12H2,1H3,(H,20,23).
What are the key properties of 3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 46276305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).