2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide

C21H20Cl2N3O2+ — CID 1397853

IUPAC2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1
InChIInChI=1S/C21H19Cl2N3O2/c1-28-16-5-2-4-15(11-16)24-20(27)13-25-12-19(26-9-3-6-21(25)26)14-7-8-17(22)18(23)10-14/h2,4-5,7-8,10-12H,3,6,9,13H2,1H3/p+1
InChIKeyBTLAYKDQUVMCTK-UHFFFAOYSA-O
MW417.32 g/mol
LogP4.34
Rot. Bonds5

About 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide

2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 1397853) has the molecular formula C21H20Cl2N3O2+ and a molecular weight of 417.32 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-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID1397853
Molecular FormulaC21H20Cl2N3O2+
Molecular Weight417.32 g/mol
Exact Mass416.09
IUPAC Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1
InChIInChI=1S/C21H19Cl2N3O2/c1-28-16-5-2-4-15(11-16)24-20(27)13-25-12-19(26-9-3-6-21(25)26)14-7-8-17(22)18(23)10-14/h2,4-5,7-8,10-12H,3,6,9,13H2,1H3/p+1
InChIKeyBTLAYKDQUVMCTK-UHFFFAOYSA-O
XLogP4.34
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44662033
N-(3-acetylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661776
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 1399774
N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661758
methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1395730
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide
CID 1400118
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1398967
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
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44663216
1-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
CID 1397663
ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1415194
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

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-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide (CID 1397853) is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide.
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-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is BTLAYKDQUVMCTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-28-16-5-2-4-15(11-16)24-20(27)13-25-12-19(26-9-3-6-21(25)26)14-7-8-17(22)18(23)10-14/h2,4-5,7-8,10-12H,3,6,9,13H2,1H3/p+1.
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-(3-methoxyphenyl)acetamide?
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 417.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 1397853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).