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

C22H22Cl3N3O — CID 131666362

IUPAC2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride
SMILESCCc1ccccc1/N=C(\[O-])C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2.Cl
InChIInChI=1S/C22H21Cl2N3O.ClH/c1-2-15-6-3-4-7-19(15)25-21(28)14-26-13-20(27-11-5-8-22(26)27)16-9-10-17(23)18(24)12-16;/h3-4,6-7,9-10,12-13H,2,5,8,11,14H2,1H3;1H
InChIKeyJVFPOKQWIQNSJK-UHFFFAOYSA-N
MW450.80 g/mol
LogP4.77
Rot. Bonds5

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

2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride (PubChem CID 131666362) has the molecular formula C22H22Cl3N3O and a molecular weight of 450.80 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride
PubChem CID131666362
Molecular FormulaC22H22Cl3N3O
Molecular Weight450.80 g/mol
Exact Mass449.08
IUPAC Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride
SMILESCCc1ccccc1/N=C(\[O-])C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2.Cl
InChIInChI=1S/C22H21Cl2N3O.ClH/c1-2-15-6-3-4-7-19(15)25-21(28)14-26-13-20(27-11-5-8-22(26)27)16-9-10-17(23)18(24)12-16;/h3-4,6-7,9-10,12-13H,2,5,8,11,14H2,1H3;1H
InChIKeyJVFPOKQWIQNSJK-UHFFFAOYSA-N
XLogP4.77
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 54.77
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'}

Analyze 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride?
The IUPAC name of 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) is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride is CCc1ccccc1/N=C(\[O-])C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2.Cl.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride?
The InChIKey is JVFPOKQWIQNSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O.ClH/c1-2-15-6-3-4-7-19(15)25-21(28)14-26-13-20(27-11-5-8-22(26)27)16-9-10-17(23)18(24)12-16;/h3-4,6-7,9-10,12-13H,2,5,8,11,14H2,1H3;1H.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride?
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride has a molecular weight of 450.80 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride is sourced from PubChem (CID 131666362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).