2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone

C24H27N2O2+ — CID 2326863

IUPAC2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccc(C)cc3)c3n2CCCCC3)cc1
InChIInChI=1S/C24H27N2O2/c1-18-7-9-20(10-8-18)23(27)17-25-16-22(19-11-13-21(28-2)14-12-19)26-15-5-3-4-6-24(25)26/h7-14,16H,3-6,15,17H2,1-2H3/q+1
InChIKeyDXZLNNSNPWOVTB-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.37
Rot. Bonds5

About 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone

2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 2326863) has the molecular formula C24H27N2O2+ and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
PubChem CID2326863
Molecular FormulaC24H27N2O2+
Molecular Weight375.49 g/mol
Exact Mass375.21
IUPAC Name2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccc(C)cc3)c3n2CCCCC3)cc1
InChIInChI=1S/C24H27N2O2/c1-18-7-9-20(10-8-18)23(27)17-25-16-22(19-11-13-21(28-2)14-12-19)26-15-5-3-4-6-24(25)26/h7-14,16H,3-6,15,17H2,1-2H3/q+1
InChIKeyDXZLNNSNPWOVTB-UHFFFAOYSA-N
XLogP4.37
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 1416598
2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 45135581
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride
CID 46877452
1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
CID 34319491
1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one
CID 1397654
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 6617637
(4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate
CID 3595239
2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
CID 56728383
1-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
CID 56726113
methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1395730
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide
CID 44661714
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 1415081

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone (CID 2326863) is 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone is COc1ccc(-c2c[n+](CC(=O)c3ccc(C)cc3)c3n2CCCCC3)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is DXZLNNSNPWOVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O2/c1-18-7-9-20(10-8-18)23(27)17-25-16-22(19-11-13-21(28-2)14-12-19)26-15-5-3-4-6-24(25)26/h7-14,16H,3-6,15,17H2,1-2H3/q+1.
What are the key properties of 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 375.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 2326863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).