2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C30H36N6O — CID 24799806

IUPAC2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cccc(/C=C/c2ccc3nc(NC4CCN(CCN)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C30H36N6O/c1-21-4-3-5-23(18-21)7-8-24-9-10-26-28(19-24)36(20-27-29(37)11-6-22(2)32-27)30(34-26)33-25-12-15-35(16-13-25)17-14-31/h3-11,18-19,25,37H,12-17,20,31H2,1-2H3,(H,33,34)/b8-7+
InChIKeyMEQHKGBHZGFETC-BQYQJAHWSA-N
MW496.66 g/mol
LogP4.81
Rot. Bonds8

About 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24799806) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID24799806
Molecular FormulaC30H36N6O
Molecular Weight496.66 g/mol
Exact Mass496.30
IUPAC Name2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cccc(/C=C/c2ccc3nc(NC4CCN(CCN)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C30H36N6O/c1-21-4-3-5-23(18-21)7-8-24-9-10-26-28(19-24)36(20-27-29(37)11-6-22(2)32-27)30(34-26)33-25-12-15-35(16-13-25)17-14-31/h3-11,18-19,25,37H,12-17,20,31H2,1-2H3,(H,33,34)/b8-7+
InChIKeyMEQHKGBHZGFETC-BQYQJAHWSA-N
XLogP4.81
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24799806) is 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cccc(/C=C/c2ccc3nc(NC4CCN(CCN)CC4)n(Cc4nc(C)ccc4O)c3c2)c1.
What is the InChIKey of 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is MEQHKGBHZGFETC-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H36N6O/c1-21-4-3-5-23(18-21)7-8-24-9-10-26-28(19-24)36(20-27-29(37)11-6-22(2)32-27)30(34-26)33-25-12-15-35(16-13-25)17-14-31/h3-11,18-19,25,37H,12-17,20,31H2,1-2H3,(H,33,34)/b8-7+.
What are the key properties of 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 496.66 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-[(E)-2-(3-methylphenyl)ethenyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24799806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).