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

C23H25Cl2N3O — CID 131666456

IUPAC2-[3-(4-chlorophenyl)-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(Cl)cc3)n3c2CCC3)cc1.Cl
InChIInChI=1S/C23H24ClN3O.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
InChIKeySCYCKJSXBOYQPV-UHFFFAOYSA-N
MW430.38 g/mol
LogP4.68
Rot. Bonds5

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

2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride (PubChem CID 131666456) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-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-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride
PubChem CID131666456
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name2-[3-(4-chlorophenyl)-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(Cl)cc3)n3c2CCC3)cc1.Cl
InChIInChI=1S/C23H24ClN3O.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
InChIKeySCYCKJSXBOYQPV-UHFFFAOYSA-N
XLogP4.68
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-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-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride (CID 131666456) is 2-[3-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)cc3)n3c2CCC3)cc1.Cl.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride?
The InChIKey is SCYCKJSXBOYQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O.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-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride?
2-[3-(4-chlorophenyl)-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 430.38 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-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 131666456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).