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

C23H25ClFN3O — CID 131666640

IUPAC2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride
SMILESCC(C)c1ccc(/N=C(\[O-])C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1.Cl
InChIInChI=1S/C23H24FN3O.ClH/c1-16(2)17-7-11-20(12-8-17)25-22(28)15-26-14-21(27-13-3-4-23(26)27)18-5-9-19(24)10-6-18;/h5-12,14,16H,3-4,13,15H2,1-2H3;1H
InChIKeyRUZMONKILRCENP-UHFFFAOYSA-N
MW413.92 g/mol
LogP4.16
Rot. Bonds5

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

2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride (PubChem CID 131666640) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride
PubChem CID131666640
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride
SMILESCC(C)c1ccc(/N=C(\[O-])C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1.Cl
InChIInChI=1S/C23H24FN3O.ClH/c1-16(2)17-7-11-20(12-8-17)25-22(28)15-26-14-21(27-13-3-4-23(26)27)18-5-9-19(24)10-6-18;/h5-12,14,16H,3-4,13,15H2,1-2H3;1H
InChIKeyRUZMONKILRCENP-UHFFFAOYSA-N
XLogP4.16
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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
N-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
CID 131666376
N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
CID 131666359
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
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
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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 2027063
1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
CID 44662656
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride
CID 131666362
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide
CID 44663628
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-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
CID 34909240

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride?
The IUPAC name of 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride (CID 131666640) is 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride?
The canonical SMILES for 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride is CC(C)c1ccc(/N=C(\[O-])C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1.Cl.
What is the InChIKey of 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride?
The InChIKey is RUZMONKILRCENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O.ClH/c1-16(2)17-7-11-20(12-8-17)25-22(28)15-26-14-21(27-13-3-4-23(26)27)18-5-9-19(24)10-6-18;/h5-12,14,16H,3-4,13,15H2,1-2H3;1H.
What are the key properties of 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride?
2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride has a molecular weight of 413.92 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride is sourced from PubChem (CID 131666640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).