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

C20H18Cl3N3O — CID 44661758

IUPACN-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1cccc(Cl)c1.[Cl-]
InChIInChI=1S/C20H17Cl2N3O.ClH/c21-15-8-6-14(7-9-15)18-12-24(20-5-2-10-25(18)20)13-19(26)23-17-4-1-3-16(22)11-17;/h1,3-4,6-9,11-12H,2,5,10,13H2;1H
InChIKeyDIRZHSSMEHFGHI-UHFFFAOYSA-N
MW422.74 g/mol
LogP1.34
Rot. Bonds4

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

N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 44661758) has the molecular formula C20H18Cl3N3O and a molecular weight of 422.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
PubChem CID44661758
Molecular FormulaC20H18Cl3N3O
Molecular Weight422.74 g/mol
Exact Mass421.05
IUPAC NameN-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1cccc(Cl)c1.[Cl-]
InChIInChI=1S/C20H17Cl2N3O.ClH/c21-15-8-6-14(7-9-15)18-12-24(20-5-2-10-25(18)20)13-19(26)23-17-4-1-3-16(22)11-17;/h1,3-4,6-9,11-12H,2,5,10,13H2;1H
InChIKeyDIRZHSSMEHFGHI-UHFFFAOYSA-N
XLogP1.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44662033
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44662805
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide
CID 1400118
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide
CID 1423422
N-(2,6-dichlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661676
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1397853
N-(2,6-dichlorophenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44662049
ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1415194
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-(2-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 2010861
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
CID 12005787
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride
CID 44661099

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 44661758) is N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1cccc(Cl)c1.[Cl-].
What is the InChIKey of N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The InChIKey is DIRZHSSMEHFGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O.ClH/c21-15-8-6-14(7-9-15)18-12-24(20-5-2-10-25(18)20)13-19(26)23-17-4-1-3-16(22)11-17;/h1,3-4,6-9,11-12H,2,5,10,13H2;1H.
What are the key properties of N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 422.74 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 44661758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).