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

C22H22Cl2N3O+ — CID 1399774

IUPAC2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1C
InChIInChI=1S/C22H21Cl2N3O/c1-14-5-3-6-19(15(14)2)25-21(28)13-26-12-20(27-10-4-7-22(26)27)16-8-9-17(23)18(24)11-16/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3/p+1
InChIKeyVZKVTSJPEVKXDD-UHFFFAOYSA-O
MW415.34 g/mol
LogP4.95
Rot. Bonds4

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

2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 1399774) has the molecular formula C22H22Cl2N3O+ and a molecular weight of 415.34 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-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID1399774
Molecular FormulaC22H22Cl2N3O+
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1C
InChIInChI=1S/C22H21Cl2N3O/c1-14-5-3-6-19(15(14)2)25-21(28)13-26-12-20(27-10-4-7-22(26)27)16-8-9-17(23)18(24)11-16/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3/p+1
InChIKeyVZKVTSJPEVKXDD-UHFFFAOYSA-O
XLogP4.95
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide
CID 1423422
N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661758
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
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-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)acetamide
CID 2175051
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 1415081
2-(3,4-dichloroanilino)-N-(2,3-dimethylphenyl)acetamide
CID 26416873
methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1395730
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724950
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
2-(N-acetyl-3,4-dichloroanilino)-N-(2,3-dimethylphenyl)acetamide
CID 113179482
1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
CID 44661087

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-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 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) is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1C.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is VZKVTSJPEVKXDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21Cl2N3O/c1-14-5-3-6-19(15(14)2)25-21(28)13-26-12-20(27-10-4-7-22(26)27)16-8-9-17(23)18(24)11-16/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3/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-(2,3-dimethylphenyl)acetamide?
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 415.34 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 1399774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).