1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine

C26H38N6O — CID 59127204

IUPAC1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine
SMILESCC1CCCCN1CCCn1c(N)nc2ccc(OCCCN(C)Cc3ccccn3)cc21
InChIInChI=1S/C26H38N6O/c1-21-9-4-6-15-31(21)16-7-17-32-25-19-23(11-12-24(25)29-26(32)27)33-18-8-14-30(2)20-22-10-3-5-13-28-22/h3,5,10-13,19,21H,4,6-9,14-18,20H2,1-2H3,(H2,27,29)
InChIKeyTXBRKSIMDJQDMR-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.18
Rot. Bonds11

About 1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine

1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine (PubChem CID 59127204) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is 1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine
PubChem CID59127204
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC Name1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine
SMILESCC1CCCCN1CCCn1c(N)nc2ccc(OCCCN(C)Cc3ccccn3)cc21
InChIInChI=1S/C26H38N6O/c1-21-9-4-6-15-31(21)16-7-17-32-25-19-23(11-12-24(25)29-26(32)27)33-18-8-14-30(2)20-22-10-3-5-13-28-22/h3,5,10-13,19,21H,4,6-9,14-18,20H2,1-2H3,(H2,27,29)
InChIKeyTXBRKSIMDJQDMR-UHFFFAOYSA-N
XLogP4.18
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
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 1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine?
The IUPAC name of 1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine (CID 59127204) is 1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine.
What is the SMILES notation for 1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine?
The canonical SMILES for 1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine is CC1CCCCN1CCCn1c(N)nc2ccc(OCCCN(C)Cc3ccccn3)cc21.
What is the InChIKey of 1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine?
The InChIKey is TXBRKSIMDJQDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O/c1-21-9-4-6-15-31(21)16-7-17-32-25-19-23(11-12-24(25)29-26(32)27)33-18-8-14-30(2)20-22-10-3-5-13-28-22/h3,5,10-13,19,21H,4,6-9,14-18,20H2,1-2H3,(H2,27,29).
What are the key properties of 1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine?
1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine has a molecular weight of 450.63 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpiperidin-1-yl)propyl]-6-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]benzimidazol-2-amine is sourced from PubChem (CID 59127204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).