2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol

C22H20BrN3O — CID 3534524

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol
SMILES[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O/c23-18-12-10-17(11-13-18)21(27)15-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16/h1-13,21,24,27H,14-15H2/b24-22-
InChIKeyGKVFNCUCFPAQMT-GYHWCHFESA-N
MW422.33 g/mol
LogP4.47
Rot. Bonds5

About 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol (PubChem CID 3534524) has the molecular formula C22H20BrN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol
PubChem CID3534524
Molecular FormulaC22H20BrN3O
Molecular Weight422.33 g/mol
Exact Mass421.08
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol
SMILES[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O/c23-18-12-10-17(11-13-18)21(27)15-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16/h1-13,21,24,27H,14-15H2/b24-22-
InChIKeyGKVFNCUCFPAQMT-GYHWCHFESA-N
XLogP4.47
TPSA53.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol (CID 3534524) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol is [H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccc(Br)cc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol?
The InChIKey is GKVFNCUCFPAQMT-GYHWCHFESA-N. The full InChI is InChI=1S/C22H20BrN3O/c23-18-12-10-17(11-13-18)21(27)15-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16/h1-13,21,24,27H,14-15H2/b24-22-.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol has a molecular weight of 422.33 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol is sourced from PubChem (CID 3534524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).