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

C26H22Cl3N3O2 — CID 44661869

IUPAC2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccc(Oc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C26H21Cl2N3O2.ClH/c27-22-13-8-18(15-23(22)28)24-16-30(26-7-4-14-31(24)26)17-25(32)29-19-9-11-21(12-10-19)33-20-5-2-1-3-6-20;/h1-3,5-6,8-13,15-16H,4,7,14,17H2;1H
InChIKeyMPLRQVFDXJDNMY-UHFFFAOYSA-N
MW514.84 g/mol
LogP3.13
Rot. Bonds6

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

2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride (PubChem CID 44661869) has the molecular formula C26H22Cl3N3O2 and a molecular weight of 514.84 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride
PubChem CID44661869
Molecular FormulaC26H22Cl3N3O2
Molecular Weight514.84 g/mol
Exact Mass513.08
IUPAC Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccc(Oc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C26H21Cl2N3O2.ClH/c27-22-13-8-18(15-23(22)28)24-16-30(26-7-4-14-31(24)26)17-25(32)29-19-9-11-21(12-10-19)33-20-5-2-1-3-6-20;/h1-3,5-6,8-13,15-16H,4,7,14,17H2;1H
InChIKeyMPLRQVFDXJDNMY-UHFFFAOYSA-N
XLogP3.13
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.84
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride (CID 44661869) is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride is O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccc(Oc2ccccc2)cc1.[Cl-].
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride?
The InChIKey is MPLRQVFDXJDNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2.ClH/c27-22-13-8-18(15-23(22)28)24-16-30(26-7-4-14-31(24)26)17-25(32)29-19-9-11-21(12-10-19)33-20-5-2-1-3-6-20;/h1-3,5-6,8-13,15-16H,4,7,14,17H2;1H.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride?
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride has a molecular weight of 514.84 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide chloride is sourced from PubChem (CID 44661869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).