1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one

C24H27N2O2+ — CID 4888238

IUPAC1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one
SMILESCCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1
InChIInChI=1S/C24H27N2O2/c1-4-28-21-13-11-20(12-14-21)24(27)18(3)26-16-22(25-15-5-6-23(25)26)19-9-7-17(2)8-10-19/h7-14,16,18H,4-6,15H2,1-3H3/q+1
InChIKeyUJZRQRRYMUWIKS-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.54
Rot. Bonds6

About 1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one

1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one (PubChem CID 4888238) has the molecular formula C24H27N2O2+ and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one
PubChem CID4888238
Molecular FormulaC24H27N2O2+
Molecular Weight375.49 g/mol
Exact Mass375.21
IUPAC Name1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one
SMILESCCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1
InChIInChI=1S/C24H27N2O2/c1-4-28-21-13-11-20(12-14-21)24(27)18(3)26-16-22(25-15-5-6-23(25)26)19-9-7-17(2)8-10-19/h7-14,16,18H,4-6,15H2,1-3H3/q+1
InChIKeyUJZRQRRYMUWIKS-UHFFFAOYSA-N
XLogP4.54
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.54
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

1-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
CID 56726113
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 1416598
2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 2326863
(4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate
CID 3595239
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 112503883
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 2027063
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442
[1-(4-ethoxyphenyl)sulfonylpyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110395047
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one (CID 4888238) is 1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one is CCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one?
The InChIKey is UJZRQRRYMUWIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O2/c1-4-28-21-13-11-20(12-14-21)24(27)18(3)26-16-22(25-15-5-6-23(25)26)19-9-7-17(2)8-10-19/h7-14,16,18H,4-6,15H2,1-3H3/q+1.
What are the key properties of 1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one?
1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one has a molecular weight of 375.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 4888238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).