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

C22H21BrClN3O — CID 45488453

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride
SMILESCl.[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O.ClH/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;1H/b24-22-;
InChIKeyYDDWGZZWSHWYRQ-WKKHQKTCSA-N
MW458.79 g/mol
LogP4.89
Rot. Bonds5

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

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride (PubChem CID 45488453) has the molecular formula C22H21BrClN3O and a molecular weight of 458.79 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride
PubChem CID45488453
Molecular FormulaC22H21BrClN3O
Molecular Weight458.79 g/mol
Exact Mass457.06
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride
SMILESCl.[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O.ClH/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;1H/b24-22-;
InChIKeyYDDWGZZWSHWYRQ-WKKHQKTCSA-N
XLogP4.89
TPSA53.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.79
LogP ≤ 54.89
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;hydrochloride?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride (CID 45488453) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is YDDWGZZWSHWYRQ-WKKHQKTCSA-N. The full InChI is InChI=1S/C22H20BrN3O.ClH/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;1H/b24-22-;.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanol;hydrochloride has a molecular weight of 458.79 g/mol, XLogP of 4.89, 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;hydrochloride is sourced from PubChem (CID 45488453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).