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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Related Compounds

2-[[6-[(3,5-dimethylanilino)methyl]-2-(2-phenylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 24801029
3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol
CID 59833438
1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide
CID 70319195
2-[[2-(6-hydroxyhexylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 5279689
2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 59833468
2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(methylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 58869458
2-[[6-(chloromethyl)-2-(2-morpholin-4-ylethylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 70319389
6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
CID 5279692
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
ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate
CID 24799094
2-[[2-amino-6-(2-aminoethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 70333466
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

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).