3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol

C28H33N5O4 — CID 160753459

IUPAC3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol
SMILESCC(C)(O)Cn1cnc2ccc(O)cc21.Cc1ccc(Oc2ccc3ncn(CC(C)(C)O)c3c2)nc1
InChIInChI=1S/C17H19N3O2.C11H14N2O2/c1-12-4-7-16(18-9-12)22-13-5-6-14-15(8-13)20(11-19-14)10-17(2,3)21;1-11(2,15)6-13-7-12-9-4-3-8(14)5-10(9)13/h4-9,11,21H,10H2,1-3H3;3-5,7,14-15H,6H2,1-2H3
InChIKeyRXCWDFJYWGQEKB-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.82
Rot. Bonds6

About 3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol

3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol (PubChem CID 160753459) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol
PubChem CID160753459
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol
SMILESCC(C)(O)Cn1cnc2ccc(O)cc21.Cc1ccc(Oc2ccc3ncn(CC(C)(C)O)c3c2)nc1
InChIInChI=1S/C17H19N3O2.C11H14N2O2/c1-12-4-7-16(18-9-12)22-13-5-6-14-15(8-13)20(11-19-14)10-17(2,3)21;1-11(2,15)6-13-7-12-9-4-3-8(14)5-10(9)13/h4-9,11,21H,10H2,1-3H3;3-5,7,14-15H,6H2,1-2H3
InChIKeyRXCWDFJYWGQEKB-UHFFFAOYSA-N
XLogP4.82
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Raf265
CID 11656518
Omeprazole sulfenamide
CID 5311467
4-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]butan-1-ol
CID 5328502
dimethyl({3-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]propyl})amine
CID 5328507
dimethyl({4-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]butyl})amine
CID 5328508
5-Substituted 1-Phenylbenzimidazole 19
CID 5328509
5-Substituted 1-Phenylbenzimidazole 20
CID 5328510
5-Substituted 1-Phenylbenzimidazole 21
CID 5328511
N-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568544
N-[4-[2-(3-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568659
dimethyl({2-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]ethyl})amine
CID 5328506
1-benzyl-5-ethoxy-1H-benzimidazole
CID 760402

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol?
The IUPAC name of 3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol (CID 160753459) is 3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for 3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol is CC(C)(O)Cn1cnc2ccc(O)cc21.Cc1ccc(Oc2ccc3ncn(CC(C)(C)O)c3c2)nc1.
What is the InChIKey of 3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol?
The InChIKey is RXCWDFJYWGQEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2.C11H14N2O2/c1-12-4-7-16(18-9-12)22-13-5-6-14-15(8-13)20(11-19-14)10-17(2,3)21;1-11(2,15)6-13-7-12-9-4-3-8(14)5-10(9)13/h4-9,11,21H,10H2,1-3H3;3-5,7,14-15H,6H2,1-2H3.
What are the key properties of 3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol?
3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol has a molecular weight of 503.60 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methylpropyl)benzimidazol-5-ol;2-methyl-1-[6-[(5-methyl-2-pyridinyl)oxy]benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 160753459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).