N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine

C25H35BrN6O — CID 87587489

IUPACN-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine
SMILESCC(OCn1c(NC2CCN(CC(N)C(C)C)CC2)nc2ccccc21)c1cccc(Br)n1
InChIInChI=1S/C25H35BrN6O/c1-17(2)20(27)15-31-13-11-19(12-14-31)28-25-30-22-7-4-5-9-23(22)32(25)16-33-18(3)21-8-6-10-24(26)29-21/h4-10,17-20H,11-16,27H2,1-3H3,(H,28,30)
InChIKeyRROHIFHLXAIBGJ-UHFFFAOYSA-N
MW515.50 g/mol
LogP4.79
Rot. Bonds9

About N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine

N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine (PubChem CID 87587489) has the molecular formula C25H35BrN6O and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine
PubChem CID87587489
Molecular FormulaC25H35BrN6O
Molecular Weight515.50 g/mol
Exact Mass514.21
IUPAC NameN-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine
SMILESCC(OCn1c(NC2CCN(CC(N)C(C)C)CC2)nc2ccccc21)c1cccc(Br)n1
InChIInChI=1S/C25H35BrN6O/c1-17(2)20(27)15-31-13-11-19(12-14-31)28-25-30-22-7-4-5-9-23(22)32(25)16-33-18(3)21-8-6-10-24(26)29-21/h4-10,17-20H,11-16,27H2,1-3H3,(H,28,30)
InChIKeyRROHIFHLXAIBGJ-UHFFFAOYSA-N
XLogP4.79
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine?
The IUPAC name of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine (CID 87587489) is N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine.
What is the SMILES notation for N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine?
The canonical SMILES for N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine is CC(OCn1c(NC2CCN(CC(N)C(C)C)CC2)nc2ccccc21)c1cccc(Br)n1.
What is the InChIKey of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine?
The InChIKey is RROHIFHLXAIBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN6O/c1-17(2)20(27)15-31-13-11-19(12-14-31)28-25-30-22-7-4-5-9-23(22)32(25)16-33-18(3)21-8-6-10-24(26)29-21/h4-10,17-20H,11-16,27H2,1-3H3,(H,28,30).
What are the key properties of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine?
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine has a molecular weight of 515.50 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine is sourced from PubChem (CID 87587489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).