2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride

C22H19Cl4N3O — CID 52997623

IUPAC2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride
SMILESCl.[H]/N=c1/n(Cc2ccccc2Cl)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl3N3O.ClH/c23-16-6-2-1-5-15(16)12-27-19-7-3-4-8-20(19)28(22(27)26)13-21(29)14-9-10-17(24)18(25)11-14;/h1-11,21,26,29H,12-13H2;1H/b26-22-;
InChIKeyZBRUYIYMVKGMLL-ZRZFDMQESA-N
MW483.23 g/mol
LogP6.09
Rot. Bonds5

About 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride

2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride (PubChem CID 52997623) has the molecular formula C22H19Cl4N3O and a molecular weight of 483.23 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride
PubChem CID52997623
Molecular FormulaC22H19Cl4N3O
Molecular Weight483.23 g/mol
Exact Mass481.03
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride
SMILESCl.[H]/N=c1/n(Cc2ccccc2Cl)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl3N3O.ClH/c23-16-6-2-1-5-15(16)12-27-19-7-3-4-8-20(19)28(22(27)26)13-21(29)14-9-10-17(24)18(25)11-14;/h1-11,21,26,29H,12-13H2;1H/b26-22-;
InChIKeyZBRUYIYMVKGMLL-ZRZFDMQESA-N
XLogP6.09
TPSA53.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.23
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol
CID 1121192
1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol chloride
CID 53346962
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(furan-2-yl)ethanol
CID 2881416
(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol
CID 1121224
1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride
CID 44657471
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenylethanol chloride
CID 53314647
1-(3,4-dichlorophenyl)-2-[3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol
CID 167558916
1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol
CID 167680004
(1R)-1-(4-chlorophenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanol
CID 791772
methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate
CID 780689
(1S)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-methoxyphenyl)ethanol
CID 1111782
1-(4-chlorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanol;hydrochloride
CID 2868453

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride (CID 52997623) is 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride is Cl.[H]/N=c1/n(Cc2ccccc2Cl)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride?
The InChIKey is ZBRUYIYMVKGMLL-ZRZFDMQESA-N. The full InChI is InChI=1S/C22H18Cl3N3O.ClH/c23-16-6-2-1-5-15(16)12-27-19-7-3-4-8-20(19)28(22(27)26)13-21(29)14-9-10-17(24)18(25)11-14;/h1-11,21,26,29H,12-13H2;1H/b26-22-;.
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride?
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride has a molecular weight of 483.23 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride is sourced from PubChem (CID 52997623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).