ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate

C23H23ClN3O3+ — CID 1415194

IUPACethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1
InChIInChI=1S/C23H22ClN3O3/c1-2-30-23(29)17-7-11-19(12-8-17)25-21(28)15-26-14-20(27-13-3-4-22(26)27)16-5-9-18(24)10-6-16/h5-12,14H,2-4,13,15H2,1H3/p+1
InChIKeyBMKCDTGQOBEURS-UHFFFAOYSA-O
MW424.91 g/mol
LogP3.86
Rot. Bonds6

About ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 1415194) has the molecular formula C23H23ClN3O3+ and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID1415194
Molecular FormulaC23H23ClN3O3+
Molecular Weight424.91 g/mol
Exact Mass424.14
IUPAC Nameethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1
InChIInChI=1S/C23H22ClN3O3/c1-2-30-23(29)17-7-11-19(12-8-17)25-21(28)15-26-14-20(27-13-3-4-22(26)27)16-5-9-18(24)10-6-16/h5-12,14H,2-4,13,15H2,1H3/p+1
InChIKeyBMKCDTGQOBEURS-UHFFFAOYSA-O
XLogP3.86
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 35177087
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44662805
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44663216
N-(3-acetylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661776
1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
CID 1398854
N-(2-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 2010861
N-(2,6-dichlorophenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44662049
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide
CID 44661714
ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate
CID 92887700
ethyl 4-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 8885490
ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
CID 110334685
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide
CID 44663628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate (CID 1415194) is ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is BMKCDTGQOBEURS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22ClN3O3/c1-2-30-23(29)17-7-11-19(12-8-17)25-21(28)15-26-14-20(27-13-3-4-22(26)27)16-5-9-18(24)10-6-16/h5-12,14H,2-4,13,15H2,1H3/p+1.
What are the key properties of ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 424.91 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1415194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).