1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

C22H27N2O2+ — CID 4582668

IUPAC1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccccc1N1CC(O)(c2ccc(C)cc2)[N+]2=C1CCCCC2
InChIInChI=1S/C22H27N2O2/c1-17-11-13-18(14-12-17)22(25)16-23(19-8-5-6-9-20(19)26-2)21-10-4-3-7-15-24(21)22/h5-6,8-9,11-14,25H,3-4,7,10,15-16H2,1-2H3/q+1
InChIKeyNHCIYALWHCUOFT-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.65
Rot. Bonds3

About 1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 4582668) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID4582668
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccccc1N1CC(O)(c2ccc(C)cc2)[N+]2=C1CCCCC2
InChIInChI=1S/C22H27N2O2/c1-17-11-13-18(14-12-17)22(25)16-23(19-8-5-6-9-20(19)26-2)21-10-4-3-7-15-24(21)22/h5-6,8-9,11-14,25H,3-4,7,10,15-16H2,1-2H3/q+1
InChIKeyNHCIYALWHCUOFT-UHFFFAOYSA-N
XLogP3.65
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095611
(3R)-1-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 1414604
(3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031174
(3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 1394718
3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 18553230
1,3-bis(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135658
(3R)-1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031093
(3S)-3-[4-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031182
3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553328
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553260
(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031122
3-(4-fluorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 45123562

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of 1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 4582668) is 1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is COc1ccccc1N1CC(O)(c2ccc(C)cc2)[N+]2=C1CCCCC2.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is NHCIYALWHCUOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O2/c1-17-11-13-18(14-12-17)22(25)16-23(19-8-5-6-9-20(19)26-2)21-10-4-3-7-15-24(21)22/h5-6,8-9,11-14,25H,3-4,7,10,15-16H2,1-2H3/q+1.
What are the key properties of 1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 351.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 4582668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).