1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide

C20H24BrN3O4 — CID 2850361

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1OC
InChIInChI=1S/C20H23N3O4.BrH/c1-26-18-9-8-14(12-19(18)27-2)17(25)13-23-16-7-4-3-6-15(16)22-20(23)21-10-5-11-24;/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3,(H,21,22);1H
InChIKeyOLPIHOACJIPCSS-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.31
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide

1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide (PubChem CID 2850361) has the molecular formula C20H24BrN3O4 and a molecular weight of 450.33 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide
PubChem CID2850361
Molecular FormulaC20H24BrN3O4
Molecular Weight450.33 g/mol
Exact Mass449.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1OC
InChIInChI=1S/C20H23N3O4.BrH/c1-26-18-9-8-14(12-19(18)27-2)17(25)13-23-16-7-4-3-6-15(16)22-20(23)21-10-5-11-24;/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3,(H,21,22);1H
InChIKeyOLPIHOACJIPCSS-UHFFFAOYSA-N
XLogP3.31
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide (CID 2850361) is 1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide is Br.COc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide?
The InChIKey is OLPIHOACJIPCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.BrH/c1-26-18-9-8-14(12-19(18)27-2)17(25)13-23-16-7-4-3-6-15(16)22-20(23)21-10-5-11-24;/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3,(H,21,22);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide?
1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide has a molecular weight of 450.33 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 2850361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).