2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol

C21H25ClN2O — CID 4661232

IUPAC2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol
SMILESCc1ccc(N2C3CCCCCN3CC2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O/c1-16-6-12-19(13-7-16)24-20-5-3-2-4-14-23(20)15-21(24,25)17-8-10-18(22)11-9-17/h6-13,20,25H,2-5,14-15H2,1H3
InChIKeyQKBJYJLZSLIWFC-UHFFFAOYSA-N
MW356.90 g/mol
LogP4.52
Rot. Bonds2

About 2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol

2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol (PubChem CID 4661232) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol
PubChem CID4661232
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol
SMILESCc1ccc(N2C3CCCCCN3CC2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O/c1-16-6-12-19(13-7-16)24-20-5-3-2-4-14-23(20)15-21(24,25)17-8-10-18(22)11-9-17/h6-13,20,25H,2-5,14-15H2,1H3
InChIKeyQKBJYJLZSLIWFC-UHFFFAOYSA-N
XLogP4.52
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol (CID 4661232) is 2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol is Cc1ccc(N2C3CCCCCN3CC2(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol?
The InChIKey is QKBJYJLZSLIWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-16-6-12-19(13-7-16)24-20-5-3-2-4-14-23(20)15-21(24,25)17-8-10-18(22)11-9-17/h6-13,20,25H,2-5,14-15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol?
2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol has a molecular weight of 356.90 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4-methylphenyl)-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-ol is sourced from PubChem (CID 4661232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).