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

C21H20ClN2O2+ — CID 1398206

IUPAC1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccccc3Cl)c3n2CCC3)cc1
InChIInChI=1S/C21H20ClN2O2/c1-26-16-10-8-15(9-11-16)19-13-23(21-7-4-12-24(19)21)14-20(25)17-5-2-3-6-18(17)22/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3/q+1
InChIKeyCUEBBKFVDCKZAH-UHFFFAOYSA-N
MW367.86 g/mol
LogP3.93
Rot. Bonds5

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

1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (PubChem CID 1398206) has the molecular formula C21H20ClN2O2+ and a molecular weight of 367.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
PubChem CID1398206
Molecular FormulaC21H20ClN2O2+
Molecular Weight367.86 g/mol
Exact Mass367.12
IUPAC Name1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccccc3Cl)c3n2CCC3)cc1
InChIInChI=1S/C21H20ClN2O2/c1-26-16-10-8-15(9-11-16)19-13-23(21-7-4-12-24(19)21)14-20(25)17-5-2-3-6-18(17)22/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3/q+1
InChIKeyCUEBBKFVDCKZAH-UHFFFAOYSA-N
XLogP3.93
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-4-(4-methoxyphenyl)-1-phenyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carboxamide
CID 1836886
1-(3,4-Dichlorobenzyl)-3-(4-methoxyphenyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1409639
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid
CID 15144933
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 44209616
N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 134369560
N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-methoxyphenyl]methyl]-3-methoxybenzamide
CID 134369620
N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3-methoxy-N-methylbenzamide
CID 134369647
N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807620
1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 156807645
N-[4-[4-(3-carbamoylpyrrolidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
CID 156807718
N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807841
N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 165176947

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The IUPAC name of 1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (CID 1398206) is 1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is COc1ccc(-c2c[n+](CC(=O)c3ccccc3Cl)c3n2CCC3)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The InChIKey is CUEBBKFVDCKZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN2O2/c1-26-16-10-8-15(9-11-16)19-13-23(21-7-4-12-24(19)21)14-20(25)17-5-2-3-6-18(17)22/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3/q+1.
What are the key properties of 1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone has a molecular weight of 367.86 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 1398206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).