2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C35H50N6O — CID 122698007

IUPAC2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCCCCc1ccc(C)cc1NCc1ccc2nc(NCCCN(CCC)CCC)n(Cc3nc(C)ccc3O)c2c1
InChIInChI=1S/C35H50N6O/c1-6-9-11-29-15-12-26(4)22-31(29)37-24-28-14-16-30-33(23-28)41(25-32-34(42)17-13-27(5)38-32)35(39-30)36-18-10-21-40(19-7-2)20-8-3/h12-17,22-23,37,42H,6-11,18-21,24-25H2,1-5H3,(H,36,39)
InChIKeyHIQPEYDNPILGBW-UHFFFAOYSA-N
MW570.83 g/mol
LogP7.68
Rot. Bonds17

About 2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 122698007) has the molecular formula C35H50N6O and a molecular weight of 570.83 g/mol. Its IUPAC name is 2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID122698007
Molecular FormulaC35H50N6O
Molecular Weight570.83 g/mol
Exact Mass570.40
IUPAC Name2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCCCCc1ccc(C)cc1NCc1ccc2nc(NCCCN(CCC)CCC)n(Cc3nc(C)ccc3O)c2c1
InChIInChI=1S/C35H50N6O/c1-6-9-11-29-15-12-26(4)22-31(29)37-24-28-14-16-30-33(23-28)41(25-32-34(42)17-13-27(5)38-32)35(39-30)36-18-10-21-40(19-7-2)20-8-3/h12-17,22-23,37,42H,6-11,18-21,24-25H2,1-5H3,(H,36,39)
InChIKeyHIQPEYDNPILGBW-UHFFFAOYSA-N
XLogP7.68
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.83
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 122698007) is 2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is CCCCc1ccc(C)cc1NCc1ccc2nc(NCCCN(CCC)CCC)n(Cc3nc(C)ccc3O)c2c1.
What is the InChIKey of 2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is HIQPEYDNPILGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N6O/c1-6-9-11-29-15-12-26(4)22-31(29)37-24-28-14-16-30-33(23-28)41(25-32-34(42)17-13-27(5)38-32)35(39-30)36-18-10-21-40(19-7-2)20-8-3/h12-17,22-23,37,42H,6-11,18-21,24-25H2,1-5H3,(H,36,39).
What are the key properties of 2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 570.83 g/mol, XLogP of 7.68, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 122698007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).