1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide

C18H19Br2N3O2 — CID 2908636

IUPAC1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.O=C(Cn1c(NCCCO)nc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C18H18BrN3O2.BrH/c19-14-6-3-5-13(11-14)17(24)12-22-16-8-2-1-7-15(16)21-18(22)20-9-4-10-23;/h1-3,5-8,11,23H,4,9-10,12H2,(H,20,21);1H
InChIKeyHJTCVLQJDDJZAH-UHFFFAOYSA-N
MW469.18 g/mol
LogP4.05
Rot. Bonds7

About 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide

1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide (PubChem CID 2908636) has the molecular formula C18H19Br2N3O2 and a molecular weight of 469.18 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide
PubChem CID2908636
Molecular FormulaC18H19Br2N3O2
Molecular Weight469.18 g/mol
Exact Mass466.98
IUPAC Name1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.O=C(Cn1c(NCCCO)nc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C18H18BrN3O2.BrH/c19-14-6-3-5-13(11-14)17(24)12-22-16-8-2-1-7-15(16)21-18(22)20-9-4-10-23;/h1-3,5-8,11,23H,4,9-10,12H2,(H,20,21);1H
InChIKeyHJTCVLQJDDJZAH-UHFFFAOYSA-N
XLogP4.05
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.18
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide?
The IUPAC name of 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide (CID 2908636) is 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide is Br.O=C(Cn1c(NCCCO)nc2ccccc21)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide?
The InChIKey is HJTCVLQJDDJZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2.BrH/c19-14-6-3-5-13(11-14)17(24)12-22-16-8-2-1-7-15(16)21-18(22)20-9-4-10-23;/h1-3,5-8,11,23H,4,9-10,12H2,(H,20,21);1H.
What are the key properties of 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide?
1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide has a molecular weight of 469.18 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 2908636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).