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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine
CID 22711790
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride
CID 22036964
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate
CID 139939824
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine
CID 22343458
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-3-(quinolin-8-ylmethyl)imidazo[4,5-c]pyridin-2-amine
CID 69318446
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine
CID 511008
[1-methoxy-1-oxo-3-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propan-2-yl]carbamic acid
CID 22343520
but-2-enedioic acid;2-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methoxy]ethanol
CID 159801214
N-piperidin-4-yl-1-(2-propan-2-yloxyethyl)benzimidazol-2-amine;hydroiodide
CID 86756598
tert-butyl 4-[[1-[2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 22711809
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-amine
CID 22343470

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).