N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide

C20H22BrN3O3 — CID 42944370

IUPACN-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1nc2ccccc2n1CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O3/c1-13(22-14(2)25)20-23-18-5-3-4-6-19(18)24(20)11-16(26)12-27-17-9-7-15(21)8-10-17/h3-10,13,16,26H,11-12H2,1-2H3,(H,22,25)
InChIKeyUNZGSPKSZRKMSK-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.44
Rot. Bonds7

About N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide

N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 42944370) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide
PubChem CID42944370
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC NameN-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1nc2ccccc2n1CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O3/c1-13(22-14(2)25)20-23-18-5-3-4-6-19(18)24(20)11-16(26)12-27-17-9-7-15(21)8-10-17/h3-10,13,16,26H,11-12H2,1-2H3,(H,22,25)
InChIKeyUNZGSPKSZRKMSK-UHFFFAOYSA-N
XLogP3.44
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7425030
N-[(1S)-1-[1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]ethyl]acetamide
CID 25486343
1-[4-[3-(2-butan-2-ylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138960849
1-naphthalen-2-yloxy-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 15998647
1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933936
N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968171
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
1-(2-propan-2-ylbenzimidazol-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 138960942
N-[(1S)-1-[1-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide
CID 51126461
(2R)-1-(3,5-dimethylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 96571408
N-[(1S)-1-[1-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]benzimidazol-2-yl]ethyl]acetamide
CID 52515056
1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone
CID 1090516

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide?
The IUPAC name of N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide (CID 42944370) is N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide is CC(=O)NC(C)c1nc2ccccc2n1CC(O)COc1ccc(Br)cc1.
What is the InChIKey of N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide?
The InChIKey is UNZGSPKSZRKMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-13(22-14(2)25)20-23-18-5-3-4-6-19(18)24(20)11-16(26)12-27-17-9-7-15(21)8-10-17/h3-10,13,16,26H,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide?
N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 432.32 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[3-(4-bromophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 42944370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).