N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride

C23H26ClN3O2 — CID 131666408

IUPACN-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
SMILESCOc1ccc(-c2c[n+](C/C([O-])=N/c3c(C)cccc3C)c3n2CCC3)cc1.Cl
InChIInChI=1S/C23H25N3O2.ClH/c1-16-6-4-7-17(2)23(16)24-21(27)15-25-14-20(26-13-5-8-22(25)26)18-9-11-19(28-3)12-10-18;/h4,6-7,9-12,14H,5,8,13,15H2,1-3H3;1H
InChIKeyVQKAUUVQTUQYGV-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.53
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride

N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride (PubChem CID 131666408) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
PubChem CID131666408
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
SMILESCOc1ccc(-c2c[n+](C/C([O-])=N/c3c(C)cccc3C)c3n2CCC3)cc1.Cl
InChIInChI=1S/C23H25N3O2.ClH/c1-16-6-4-7-17(2)23(16)24-21(27)15-25-14-20(26-13-5-8-22(25)26)18-9-11-19(28-3)12-10-18;/h4,6-7,9-12,14H,5,8,13,15H2,1-3H3;1H
InChIKeyVQKAUUVQTUQYGV-UHFFFAOYSA-N
XLogP3.53
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
CID 131666497
N-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
CID 131666376
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)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 1416598
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanimidate;hydrochloride
CID 131666392
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-methoxyphenyl)ethanimidate;hydrochloride
CID 131666361
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride
CID 131666456
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
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride
CID 46877452
N-(3-acetylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661776
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride
CID 131666474
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 6617637

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride (CID 131666408) is N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride is COc1ccc(-c2c[n+](C/C([O-])=N/c3c(C)cccc3C)c3n2CCC3)cc1.Cl.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
The InChIKey is VQKAUUVQTUQYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.ClH/c1-16-6-4-7-17(2)23(16)24-21(27)15-25-14-20(26-13-5-8-22(25)26)18-9-11-19(28-3)12-10-18;/h4,6-7,9-12,14H,5,8,13,15H2,1-3H3;1H.
What are the key properties of N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride is sourced from PubChem (CID 131666408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).