N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine

C36H59N3O2 — CID 135216673

About N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine

N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine (PubChem CID 135216673) has the molecular formula C36H59N3O2 and a molecular weight of 565.89 g/mol. Its IUPAC name is N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine.

Molecular Properties

• Compound Name: N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine
• PubChem CID: 135216673
• Molecular Formula: C36H59N3O2
• Molecular Weight: 565.89 g/mol
• Exact Mass: 565.46
• IUPAC Name: N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine
• SMILES: C[C@H](CNC(C)(C)C)Oc1cc(C(C)(C)CCC(C)(C)NC2CC(Oc3cccc(CCC(C)(C)C)c3)C2)ccn1
• InChI: InChI=1S/C36H59N3O2/c1-26(25-38-34(5,6)7)40-32-22-28(16-20-37-32)35(8,9)18-19-36(10,11)39-29-23-31(24-29)41-30-14-12-13-27(21-30)15-17-33(2,3)4/h12-14,16,20-22,26,29,31,38-39H,15,17-19,23-25H2,1-11H3/t26-,29?,31?/m1/s1
• InChIKey: PPIZCSYKWLAEQJ-UFWLQUKHSA-N
• XLogP: 8.25
• TPSA: 55.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.89
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine?

The IUPAC name of N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine (CID 135216673) is N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine.

What is the SMILES notation for N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine?

The canonical SMILES for N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine is C[C@H](CNC(C)(C)C)Oc1cc(C(C)(C)CCC(C)(C)NC2CC(Oc3cccc(CCC(C)(C)C)c3)C2)ccn1.

What is the InChIKey of N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine?

The InChIKey is PPIZCSYKWLAEQJ-UFWLQUKHSA-N. The full InChI is InChI=1S/C36H59N3O2/c1-26(25-38-34(5,6)7)40-32-22-28(16-20-37-32)35(8,9)18-19-36(10,11)39-29-23-31(24-29)41-30-14-12-13-27(21-30)15-17-33(2,3)4/h12-14,16,20-22,26,29,31,38-39H,15,17-19,23-25H2,1-11H3/t26-,29?,31?/m1/s1.

What are the key properties of N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine?

N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine has a molecular weight of 565.89 g/mol, XLogP of 8.25, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine is sourced from PubChem (CID 135216673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).