2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C31H33N5O — CID 24801029

IUPAC2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cc(C)cc(NCc2ccc3nc(NCCc4ccccc4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C31H33N5O/c1-21-15-22(2)17-26(16-21)33-19-25-10-11-27-29(18-25)36(20-28-30(37)12-9-23(3)34-28)31(35-27)32-14-13-24-7-5-4-6-8-24/h4-12,15-18,33,37H,13-14,19-20H2,1-3H3,(H,32,35)
InChIKeyRLKKTSCNGLBIAF-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.38
Rot. Bonds9

About 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24801029) has the molecular formula C31H33N5O and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID24801029
Molecular FormulaC31H33N5O
Molecular Weight491.64 g/mol
Exact Mass491.27
IUPAC Name2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cc(C)cc(NCc2ccc3nc(NCCc4ccccc4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C31H33N5O/c1-21-15-22(2)17-26(16-21)33-19-25-10-11-27-29(18-25)36(20-28-30(37)12-9-23(3)34-28)31(35-27)32-14-13-24-7-5-4-6-8-24/h4-12,15-18,33,37H,13-14,19-20H2,1-3H3,(H,32,35)
InChIKeyRLKKTSCNGLBIAF-UHFFFAOYSA-N
XLogP6.38
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol with MolForge

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Related Compounds

2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid
CID 142756887
dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;dioxomanganese;3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde
CID 159699852
2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 122698007
2-[[2-(6-hydroxyhexylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 5279689
6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
CID 5279692
2-[[6-(chloromethyl)-2-(2-morpholin-4-ylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 70319389
5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one
CID 70320052
6-methyl-2-[[2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6-(2-phenylethyl)benzimidazol-1-yl]methyl]pyridin-3-ol
CID 69219197
2-[[2-amino-6-(2-aminoethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 70333466
2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 24800669
2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(methylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 58869458
2-[[6-(hydroxymethyl)-2-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 59833439

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24801029) is 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cc(C)cc(NCc2ccc3nc(NCCc4ccccc4)n(Cc4nc(C)ccc4O)c3c2)c1.
What is the InChIKey of 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is RLKKTSCNGLBIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O/c1-21-15-22(2)17-26(16-21)33-19-25-10-11-27-29(18-25)36(20-28-30(37)12-9-23(3)34-28)31(35-27)32-14-13-24-7-5-4-6-8-24/h4-12,15-18,33,37H,13-14,19-20H2,1-3H3,(H,32,35).
What are the key properties of 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 491.64 g/mol, XLogP of 6.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24801029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).