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

C23H24N3O4+ — CID 1395730

IUPACmethyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1
InChIInChI=1S/C23H23N3O4/c1-29-19-11-7-16(8-12-19)20-14-25(22-4-3-13-26(20)22)15-21(27)24-18-9-5-17(6-10-18)23(28)30-2/h5-12,14H,3-4,13,15H2,1-2H3/p+1
InChIKeyQLYDDPDYNLZLLS-UHFFFAOYSA-O
MW406.46 g/mol
LogP2.82
Rot. Bonds6

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

methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 1395730) has the molecular formula C23H24N3O4+ and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID1395730
Molecular FormulaC23H24N3O4+
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Namemethyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1
InChIInChI=1S/C23H23N3O4/c1-29-19-11-7-16(8-12-19)20-14-25(22-4-3-13-26(20)22)15-21(27)24-18-9-5-17(6-10-18)23(28)30-2/h5-12,14H,3-4,13,15H2,1-2H3/p+1
InChIKeyQLYDDPDYNLZLLS-UHFFFAOYSA-O
XLogP2.82
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1415194
1-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-2-one
CID 1397654
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride
CID 44661099
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-thiazol-2-yl)acetamide chloride
CID 44662811
N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44666262
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44662805
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 1400092
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1398967
N-(4-chlorophenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44661162
N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661758

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate (CID 1395730) is methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1.
What is the InChIKey of methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is QLYDDPDYNLZLLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O4/c1-29-19-11-7-16(8-12-19)20-14-25(22-4-3-13-26(20)22)15-21(27)24-18-9-5-17(6-10-18)23(28)30-2/h5-12,14H,3-4,13,15H2,1-2H3/p+1.
What are the key properties of methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 406.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1395730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).