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

C21H19ClN3O3+ — CID 34637926

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
SMILESO=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18ClN3O3/c22-15-5-3-14(4-6-15)17-11-24(21-2-1-9-25(17)21)12-20(26)23-16-7-8-18-19(10-16)28-13-27-18/h3-8,10-11H,1-2,9,12-13H2/p+1
InChIKeyUZJWXTLNHRZOFU-UHFFFAOYSA-O
MW396.85 g/mol
LogP3.41
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide (PubChem CID 34637926) has the molecular formula C21H19ClN3O3+ and a molecular weight of 396.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
PubChem CID34637926
Molecular FormulaC21H19ClN3O3+
Molecular Weight396.85 g/mol
Exact Mass396.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
SMILESO=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18ClN3O3/c22-15-5-3-14(4-6-15)17-11-24(21-2-1-9-25(17)21)12-20(26)23-16-7-8-18-19(10-16)28-13-27-18/h3-8,10-11H,1-2,9,12-13H2/p+1
InChIKeyUZJWXTLNHRZOFU-UHFFFAOYSA-O
XLogP3.41
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.41
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

N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44662353
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide
CID 1423422
2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 35138401
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 1148607
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 44665841
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)sulfonylamino]acetamide
CID 1210774
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-fluoro-N-methylsulfonylanilino)acetamide
CID 17433498
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-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999980
2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 50812887
3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propanenitrile chloride
CID 45129555

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide (CID 34637926) is N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide is O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?
The InChIKey is UZJWXTLNHRZOFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18ClN3O3/c22-15-5-3-14(4-6-15)17-11-24(21-2-1-9-25(17)21)12-20(26)23-16-7-8-18-19(10-16)28-13-27-18/h3-8,10-11H,1-2,9,12-13H2/p+1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide has a molecular weight of 396.85 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide is sourced from PubChem (CID 34637926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).