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

C23H26N3O+ — CID 1398967

IUPAC2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1
InChIInChI=1S/C23H25N3O/c1-17(2)18-10-12-20(13-11-18)24-22(27)16-25-15-21(19-7-4-3-5-8-19)26-14-6-9-23(25)26/h3-5,7-8,10-13,15,17H,6,9,14,16H2,1-2H3/p+1
InChIKeyWZOWPOCFUJOJRC-UHFFFAOYSA-O
MW360.48 g/mol
LogP4.15
Rot. Bonds5

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

2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 1398967) has the molecular formula C23H26N3O+ and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID1398967
Molecular FormulaC23H26N3O+
Molecular Weight360.48 g/mol
Exact Mass360.21
IUPAC Name2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1
InChIInChI=1S/C23H25N3O/c1-17(2)18-10-12-20(13-11-18)24-22(27)16-25-15-21(19-7-4-3-5-8-19)26-14-6-9-23(25)26/h3-5,7-8,10-13,15,17H,6,9,14,16H2,1-2H3/p+1
InChIKeyWZOWPOCFUJOJRC-UHFFFAOYSA-O
XLogP4.15
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.15
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

N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide
CID 1400118
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44662805
N-(4-chlorophenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44661162
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 2027063
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide
CID 1423422
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride
CID 44661099
N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44666262
N-(2,6-dichlorophenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44662049
methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1395730
ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1415194
N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661758
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide
CID 2004680

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 1398967) is 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1.
What is the InChIKey of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is WZOWPOCFUJOJRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O/c1-17(2)18-10-12-20(13-11-18)24-22(27)16-25-15-21(19-7-4-3-5-8-19)26-14-6-9-23(25)26/h3-5,7-8,10-13,15,17H,6,9,14,16H2,1-2H3/p+1.
What are the key properties of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide?
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 360.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 1398967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).