methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide

C21H23BrN3O5- — CID 53351445

IUPACmethyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide
SMILESCOC(=O)COc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1.[Br-]
InChIInChI=1S/C21H23N3O5.BrH/c1-28-20(27)14-29-16-9-7-15(8-10-16)19(26)13-24-18-6-3-2-5-17(18)23-21(24)22-11-4-12-25;/h2-3,5-10,25H,4,11-14H2,1H3,(H,22,23);1H/p-1
InChIKeyHFESUJFNQRQVFX-UHFFFAOYSA-M
MW477.34 g/mol
LogP-0.73
Rot. Bonds10

About methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide

methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide (PubChem CID 53351445) has the molecular formula C21H23BrN3O5- and a molecular weight of 477.34 g/mol. Its IUPAC name is methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide.

Molecular Properties

Compound Namemethyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide
PubChem CID53351445
Molecular FormulaC21H23BrN3O5-
Molecular Weight477.34 g/mol
Exact Mass476.08
IUPAC Namemethyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide
SMILESCOC(=O)COc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1.[Br-]
InChIInChI=1S/C21H23N3O5.BrH/c1-28-20(27)14-29-16-9-7-15(8-10-16)19(26)13-24-18-6-3-2-5-17(18)23-21(24)22-11-4-12-25;/h2-3,5-10,25H,4,11-14H2,1H3,(H,22,23);1H/p-1
InChIKeyHFESUJFNQRQVFX-UHFFFAOYSA-M
XLogP-0.73
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 2850347
2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-phenylethanone
CID 2850068
2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 53338454
2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride
CID 53312832
1-(4-bromophenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide
CID 2851199
3-[[1-(2-phenoxyethyl)benzimidazol-2-yl]amino]propan-1-ol
CID 43828964
methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate
CID 175084263
3-[(1-heptylbenzimidazol-2-yl)amino]propan-1-ol;hydrobromide
CID 2852129
N-[2-(4-chlorophenoxy)ethyl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-methylacetamide
CID 78881116
1-(3-chlorophenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrochloride
CID 146052223
methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
CID 16995551
methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate
CID 3254270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide?
The IUPAC name of methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide (CID 53351445) is methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide.
What is the SMILES notation for methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide?
The canonical SMILES for methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide is COC(=O)COc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1.[Br-].
What is the InChIKey of methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide?
The InChIKey is HFESUJFNQRQVFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N3O5.BrH/c1-28-20(27)14-29-16-9-7-15(8-10-16)19(26)13-24-18-6-3-2-5-17(18)23-21(24)22-11-4-12-25;/h2-3,5-10,25H,4,11-14H2,1H3,(H,22,23);1H/p-1.
What are the key properties of methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide?
methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide has a molecular weight of 477.34 g/mol, XLogP of -0.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide is sourced from PubChem (CID 53351445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).