2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide

C18H22BrN3O2S — CID 163331363

IUPAC2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide
SMILESBr.Cc1cc2nc(NCCCO)n(CC(=O)c3cccs3)c2cc1C
InChIInChI=1S/C18H21N3O2S.BrH/c1-12-9-14-15(10-13(12)2)21(18(20-14)19-6-4-7-22)11-16(23)17-5-3-8-24-17;/h3,5,8-10,22H,4,6-7,11H2,1-2H3,(H,19,20);1H
InChIKeyQPUDWPSAIWYCSI-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.97
Rot. Bonds7

About 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide

2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide (PubChem CID 163331363) has the molecular formula C18H22BrN3O2S and a molecular weight of 424.36 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide
PubChem CID163331363
Molecular FormulaC18H22BrN3O2S
Molecular Weight424.36 g/mol
Exact Mass423.06
IUPAC Name2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide
SMILESBr.Cc1cc2nc(NCCCO)n(CC(=O)c3cccs3)c2cc1C
InChIInChI=1S/C18H21N3O2S.BrH/c1-12-9-14-15(10-13(12)2)21(18(20-14)19-6-4-7-22)11-16(23)17-5-3-8-24-17;/h3,5,8-10,22H,4,6-7,11H2,1-2H3,(H,19,20);1H
InChIKeyQPUDWPSAIWYCSI-UHFFFAOYSA-N
XLogP3.97
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 53338454
2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-phenylethanone
CID 2850068
3-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol
CID 82359653
2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 2850347
3-[(1-heptylbenzimidazol-2-yl)amino]propan-1-ol;hydrobromide
CID 2852129
2-(2-aminobenzimidazol-1-yl)-1-thiophen-2-ylethanone
CID 82358968
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 45035283
4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid
CID 82359658
methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide
CID 53351445
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
N-[2-(4-hydroxybutylamino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 106843658
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide?
The IUPAC name of 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide (CID 163331363) is 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide.
What is the SMILES notation for 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide?
The canonical SMILES for 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide is Br.Cc1cc2nc(NCCCO)n(CC(=O)c3cccs3)c2cc1C.
What is the InChIKey of 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide?
The InChIKey is QPUDWPSAIWYCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S.BrH/c1-12-9-14-15(10-13(12)2)21(18(20-14)19-6-4-7-22)11-16(23)17-5-3-8-24-17;/h3,5,8-10,22H,4,6-7,11H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide?
2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide has a molecular weight of 424.36 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-thiophen-2-ylethanone;hydrobromide is sourced from PubChem (CID 163331363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).