2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile

C19H17Cl2N3O2 — CID 163881131

IUPAC2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
SMILESCOC(O)c1ccc(Cl)c(Cc2nc3c(C)cc(C#N)cc3n2C)c1Cl
InChIInChI=1S/C19H17Cl2N3O2/c1-10-6-11(9-22)7-15-18(10)23-16(24(15)2)8-13-14(20)5-4-12(17(13)21)19(25)26-3/h4-7,19,25H,8H2,1-3H3
InChIKeyPTHIIRFXSOMTAS-UHFFFAOYSA-N
MW390.27 g/mol
LogP4.29
Rot. Bonds4

About 2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile

2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile (PubChem CID 163881131) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
PubChem CID163881131
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
SMILESCOC(O)c1ccc(Cl)c(Cc2nc3c(C)cc(C#N)cc3n2C)c1Cl
InChIInChI=1S/C19H17Cl2N3O2/c1-10-6-11(9-22)7-15-18(10)23-16(24(15)2)8-13-14(20)5-4-12(17(13)21)19(25)26-3/h4-7,19,25H,8H2,1-3H3
InChIKeyPTHIIRFXSOMTAS-UHFFFAOYSA-N
XLogP4.29
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2,4-dichloro-3-[(6-cyano-1,4-dimethylbenzimidazol-2-yl)methyl]phenyl]-3-methoxypentyl]formamide
CID 146493989
2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159126625
2,4-dichloro-3-[(1,4,6-trimethylbenzimidazol-2-yl)methyl]benzoic acid
CID 145203620
2-[[2,6-dichloro-3-(4-ethylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(2-methylbutan-2-yl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159248405
2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole
CID 145206284
2-[[2,6-dichloro-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole
CID 161441917
2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile
CID 145203561
4-chloro-2-[(2,6-dichloro-3-ethenylphenyl)methyl]-1-methylindole-6-carbonitrile
CID 145206371
2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile
CID 146950862
2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide
CID 145206642
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-propylpyrrolidin-1-yl)methanone
CID 160868988
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817915

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile (CID 163881131) is 2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile is COC(O)c1ccc(Cl)c(Cc2nc3c(C)cc(C#N)cc3n2C)c1Cl.
What is the InChIKey of 2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile?
The InChIKey is PTHIIRFXSOMTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-10-6-11(9-22)7-15-18(10)23-16(24(15)2)8-13-14(20)5-4-12(17(13)21)19(25)26-3/h4-7,19,25H,8H2,1-3H3.
What are the key properties of 2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile?
2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile has a molecular weight of 390.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-3-[hydroxy(methoxy)methyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 163881131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).