2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C30H38N6O2 — CID 24799465

IUPAC2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cc(C)cc(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C30H38N6O2/c1-21-15-22(2)17-25(16-21)32-19-24-6-7-26-28(18-24)36(20-27-29(37)8-5-23(3)33-27)30(34-26)31-9-4-10-35-11-13-38-14-12-35/h5-8,15-18,32,37H,4,9-14,19-20H2,1-3H3,(H,31,34)
InChIKeyYESSNUFZLDEBOG-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.86
Rot. Bonds10

About 2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24799465) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID24799465
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cc(C)cc(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C30H38N6O2/c1-21-15-22(2)17-25(16-21)32-19-24-6-7-26-28(18-24)36(20-27-29(37)8-5-23(3)33-27)30(34-26)31-9-4-10-35-11-13-38-14-12-35/h5-8,15-18,32,37H,4,9-14,19-20H2,1-3H3,(H,31,34)
InChIKeyYESSNUFZLDEBOG-UHFFFAOYSA-N
XLogP4.86
TPSA87.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24799465) is 2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cc(C)cc(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1.
What is the InChIKey of 2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is YESSNUFZLDEBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-21-15-22(2)17-25(16-21)32-19-24-6-7-26-28(18-24)36(20-27-29(37)8-5-23(3)33-27)30(34-26)31-9-4-10-35-11-13-38-14-12-35/h5-8,15-18,32,37H,4,9-14,19-20H2,1-3H3,(H,31,34).
What are the key properties of 2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 514.67 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3,5-dimethylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24799465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).