(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol

C22H19Cl2N3O — CID 1121192

IUPAC(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol
SMILES[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1C[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2N3O/c23-17-11-10-16(12-18(17)24)21(28)14-27-20-9-5-4-8-19(20)26(22(27)25)13-15-6-2-1-3-7-15/h1-12,21,25,28H,13-14H2/b25-22-/t21-/m0/s1
InChIKeyMBKSTSOMOGRYOR-FNLARSECSA-N
MW412.32 g/mol
LogP5.01
Rot. Bonds5

About (1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol

(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol (PubChem CID 1121192) has the molecular formula C22H19Cl2N3O and a molecular weight of 412.32 g/mol. Its IUPAC name is (1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol
PubChem CID1121192
Molecular FormulaC22H19Cl2N3O
Molecular Weight412.32 g/mol
Exact Mass411.09
IUPAC Name(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol
SMILES[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1C[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2N3O/c23-17-11-10-16(12-18(17)24)21(28)14-27-20-9-5-4-8-19(20)26(22(27)25)13-15-6-2-1-3-7-15/h1-12,21,25,28H,13-14H2/b25-22-/t21-/m0/s1
InChIKeyMBKSTSOMOGRYOR-FNLARSECSA-N
XLogP5.01
TPSA53.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 52997623
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenylethanol chloride
CID 53314647
(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol
CID 1121224
(1S)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-methoxyphenyl)ethanol
CID 1111782
1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol chloride
CID 53346962
1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride
CID 44657471
[(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium
CID 156713306
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
1-(4-bromophenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanol
CID 71079180
(1R)-1-(4-chlorophenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanol
CID 791772
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
(2R)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3,3-dimethylbutan-2-ol
CID 780714

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol?
The IUPAC name of (1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol (CID 1121192) is (1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol.
What is the SMILES notation for (1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol?
The canonical SMILES for (1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol is [H]/N=c1/n(Cc2ccccc2)c2ccccc2n1C[C@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol?
The InChIKey is MBKSTSOMOGRYOR-FNLARSECSA-N. The full InChI is InChI=1S/C22H19Cl2N3O/c23-17-11-10-16(12-18(17)24)21(28)14-27-20-9-5-4-8-19(20)26(22(27)25)13-15-6-2-1-3-7-15/h1-12,21,25,28H,13-14H2/b25-22-/t21-/m0/s1.
What are the key properties of (1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol?
(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol has a molecular weight of 412.32 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol is sourced from PubChem (CID 1121192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).