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

C19H22BrN3O4 — CID 2849622

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)Cn2c(NCCO)nc3ccccc32)cc1OC
InChIInChI=1S/C19H21N3O4.BrH/c1-25-17-8-7-13(11-18(17)26-2)16(24)12-22-15-6-4-3-5-14(15)21-19(22)20-9-10-23;/h3-8,11,23H,9-10,12H2,1-2H3,(H,20,21);1H
InChIKeySXEXGXVFEVBIAY-UHFFFAOYSA-N
MW436.31 g/mol
LogP2.92
Rot. Bonds8

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

1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide (PubChem CID 2849622) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide
PubChem CID2849622
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)Cn2c(NCCO)nc3ccccc32)cc1OC
InChIInChI=1S/C19H21N3O4.BrH/c1-25-17-8-7-13(11-18(17)26-2)16(24)12-22-15-6-4-3-5-14(15)21-19(22)20-9-10-23;/h3-8,11,23H,9-10,12H2,1-2H3,(H,20,21);1H
InChIKeySXEXGXVFEVBIAY-UHFFFAOYSA-N
XLogP2.92
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide (CID 2849622) is 1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide is Br.COc1ccc(C(=O)Cn2c(NCCO)nc3ccccc32)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide?
The InChIKey is SXEXGXVFEVBIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4.BrH/c1-25-17-8-7-13(11-18(17)26-2)16(24)12-22-15-6-4-3-5-14(15)21-19(22)20-9-10-23;/h3-8,11,23H,9-10,12H2,1-2H3,(H,20,21);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide?
1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide has a molecular weight of 436.31 g/mol, XLogP of 2.92, 8 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-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 2849622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).