2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride

C21H22ClN3O — CID 16682349

IUPAC2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride
SMILESCc1ccc(-c2c[n+](CC(=O)Nc3ccccc3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C21H21N3O.ClH/c1-16-9-11-17(12-10-16)19-14-23(21-8-5-13-24(19)21)15-20(25)22-18-6-3-2-4-7-18;/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3;1H
InChIKeyVPMSAIDFKXHXMA-UHFFFAOYSA-N
MW367.88 g/mol
LogP0.34
Rot. Bonds4

About 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride

2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride (PubChem CID 16682349) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride
PubChem CID16682349
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride
SMILESCc1ccc(-c2c[n+](CC(=O)Nc3ccccc3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C21H21N3O.ClH/c1-16-9-11-17(12-10-16)19-14-23(21-8-5-13-24(19)21)15-20(25)22-18-6-3-2-4-7-18;/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3;1H
InChIKeyVPMSAIDFKXHXMA-UHFFFAOYSA-N
XLogP0.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride?
The IUPAC name of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride (CID 16682349) is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride.
What is the SMILES notation for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride?
The canonical SMILES for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride is Cc1ccc(-c2c[n+](CC(=O)Nc3ccccc3)c3n2CCC3)cc1.[Cl-].
What is the InChIKey of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride?
The InChIKey is VPMSAIDFKXHXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O.ClH/c1-16-9-11-17(12-10-16)19-14-23(21-8-5-13-24(19)21)15-20(25)22-18-6-3-2-4-7-18;/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3;1H.
What are the key properties of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride?
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride has a molecular weight of 367.88 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide chloride is sourced from PubChem (CID 16682349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).