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

C21H21N2O2+ — CID 1397901

IUPAC2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCC3)cc1
InChIInChI=1S/C21H21N2O2/c1-25-18-11-9-16(10-12-18)19-14-22(21-8-5-13-23(19)21)15-20(24)17-6-3-2-4-7-17/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3/q+1
InChIKeyIASWEHNACSQDON-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.28
Rot. Bonds5

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

2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone (PubChem CID 1397901) has the molecular formula C21H21N2O2+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone
PubChem CID1397901
Molecular FormulaC21H21N2O2+
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCC3)cc1
InChIInChI=1S/C21H21N2O2/c1-25-18-11-9-16(10-12-18)19-14-22(21-8-5-13-23(19)21)15-20(24)17-6-3-2-4-7-17/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3/q+1
InChIKeyIASWEHNACSQDON-UHFFFAOYSA-N
XLogP3.28
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone 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-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone (CID 1397901) is 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone is COc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCC3)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone?
The InChIKey is IASWEHNACSQDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O2/c1-25-18-11-9-16(10-12-18)19-14-22(21-8-5-13-23(19)21)15-20(24)17-6-3-2-4-7-17/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3/q+1.
What are the key properties of 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone?
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone has a molecular weight of 333.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 1397901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).