2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol

C21H20BrN3O2S — CID 23647946

IUPAC2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol
SMILESOC(CNCc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1
InChIInChI=1S/C21H20BrN3O2S/c22-15-9-20(28-13-15)18(26)11-23-10-14-5-1-4-8-19(14)27-12-21-24-16-6-2-3-7-17(16)25-21/h1-9,13,18,23,26H,10-12H2,(H,24,25)
InChIKeyIPWNCKFFJZRKSJ-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.79
Rot. Bonds8

About 2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol

2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol (PubChem CID 23647946) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol
PubChem CID23647946
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Name2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol
SMILESOC(CNCc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1
InChIInChI=1S/C21H20BrN3O2S/c22-15-9-20(28-13-15)18(26)11-23-10-14-5-1-4-8-19(14)27-12-21-24-16-6-2-3-7-17(16)25-21/h1-9,13,18,23,26H,10-12H2,(H,24,25)
InChIKeyIPWNCKFFJZRKSJ-UHFFFAOYSA-N
XLogP4.79
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol (CID 23647946) is 2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol is OC(CNCc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol?
The InChIKey is IPWNCKFFJZRKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c22-15-9-20(28-13-15)18(26)11-23-10-14-5-1-4-8-19(14)27-12-21-24-16-6-2-3-7-17(16)25-21/h1-9,13,18,23,26H,10-12H2,(H,24,25).
What are the key properties of 2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol?
2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol has a molecular weight of 458.38 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-benzimidazol-2-ylmethoxy)phenyl]methylamino]-1-(4-bromothiophen-2-yl)ethanol is sourced from PubChem (CID 23647946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).