N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine

C36H58N4O2 — CID 134414186

About N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine

N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine (PubChem CID 134414186) has the molecular formula C36H58N4O2 and a molecular weight of 578.89 g/mol. Its IUPAC name is N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine
• PubChem CID: 134414186
• Molecular Formula: C36H58N4O2
• Molecular Weight: 578.89 g/mol
• Exact Mass: 578.46
• IUPAC Name: N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine
• SMILES: CC(C)(C)CCc1ccc(OC2CC(NC(C)(C)CCC(C)(C)c3ccnc(OC4CC(NC(C)(C)C)C4)c3)C2)nc1
• InChI: InChI=1S/C36H58N4O2/c1-33(2,3)15-13-25-11-12-31(38-24-25)41-29-22-28(23-29)40-36(9,10)17-16-35(7,8)26-14-18-37-32(19-26)42-30-20-27(21-30)39-34(4,5)6/h11-12,14,18-19,24,27-30,39-40H,13,15-17,20-23H2,1-10H3
• InChIKey: BNGYADIRKGJSCD-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 68.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.89
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine?

The IUPAC name of N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine (CID 134414186) is N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine.

What is the SMILES notation for N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine?

The canonical SMILES for N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine is CC(C)(C)CCc1ccc(OC2CC(NC(C)(C)CCC(C)(C)c3ccnc(OC4CC(NC(C)(C)C)C4)c3)C2)nc1.

What is the InChIKey of N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine?

The InChIKey is BNGYADIRKGJSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N4O2/c1-33(2,3)15-13-25-11-12-31(38-24-25)41-29-22-28(23-29)40-36(9,10)17-16-35(7,8)26-14-18-37-32(19-26)42-30-20-27(21-30)39-34(4,5)6/h11-12,14,18-19,24,27-30,39-40H,13,15-17,20-23H2,1-10H3.

What are the key properties of N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine?

N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine has a molecular weight of 578.89 g/mol, XLogP of 7.79, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[4-[5-[[3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutyl]amino]-2,5-dimethylhexan-2-yl]-2-pyridinyl]oxy]cyclobutan-1-amine is sourced from PubChem (CID 134414186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).