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

C21H20Cl3N3O — CID 44661659

IUPACN-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)NCc1ccccc1.[Cl-]
InChIInChI=1S/C21H19Cl2N3O.ClH/c22-17-9-8-16(11-18(17)23)19-13-25(21-7-4-10-26(19)21)14-20(27)24-12-15-5-2-1-3-6-15;/h1-3,5-6,8-9,11,13H,4,7,10,12,14H2;1H
InChIKeyDWWGFQXIOFOWKF-UHFFFAOYSA-N
MW436.77 g/mol
LogP1.02
Rot. Bonds5

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

N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 44661659) has the molecular formula C21H20Cl3N3O and a molecular weight of 436.77 g/mol. Its IUPAC name is N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
PubChem CID44661659
Molecular FormulaC21H20Cl3N3O
Molecular Weight436.77 g/mol
Exact Mass435.07
IUPAC NameN-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)NCc1ccccc1.[Cl-]
InChIInChI=1S/C21H19Cl2N3O.ClH/c22-17-9-8-16(11-18(17)23)19-13-25(21-7-4-10-26(19)21)14-20(27)24-12-15-5-2-1-3-6-15;/h1-3,5-6,8-9,11,13H,4,7,10,12,14H2;1H
InChIKeyDWWGFQXIOFOWKF-UHFFFAOYSA-N
XLogP1.02
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.77
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 44661659) is N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)NCc1ccccc1.[Cl-].
What is the InChIKey of N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The InChIKey is DWWGFQXIOFOWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O.ClH/c22-17-9-8-16(11-18(17)23)19-13-25(21-7-4-10-26(19)21)14-20(27)24-12-15-5-2-1-3-6-15;/h1-3,5-6,8-9,11,13H,4,7,10,12,14H2;1H.
What are the key properties of N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 436.77 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 44661659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).