N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine

C36H61N5O — CID 134339642

About N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine

N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine (PubChem CID 134339642) has the molecular formula C36H61N5O and a molecular weight of 579.92 g/mol. Its IUPAC name is N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine
• PubChem CID: 134339642
• Molecular Formula: C36H61N5O
• Molecular Weight: 579.92 g/mol
• Exact Mass: 579.49
• IUPAC Name: N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine
• SMILES: CCc1ccc(-c2cn([C@@H](C)CNC(C)(C)CCC(C)(C)CN3CCC(OC4CC(NC(C)(C)C)C4)CC3)cn2)cc1
• InChI: InChI=1S/C36H61N5O/c1-10-28-11-13-29(14-12-28)33-24-41(26-37-33)27(2)23-38-36(8,9)18-17-35(6,7)25-40-19-15-31(16-20-40)42-32-21-30(22-32)39-34(3,4)5/h11-14,24,26-27,30-32,38-39H,10,15-23,25H2,1-9H3/t27-,30?,32?/m0/s1
• InChIKey: RRNMEBQCAHLJFG-DNBJBPHPSA-N
• XLogP: 7.25
• TPSA: 54.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.92
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine?

The IUPAC name of N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine (CID 134339642) is N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine.

What is the SMILES notation for N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine?

The canonical SMILES for N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine is CCc1ccc(-c2cn([C@@H](C)CNC(C)(C)CCC(C)(C)CN3CCC(OC4CC(NC(C)(C)C)C4)CC3)cn2)cc1.

What is the InChIKey of N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine?

The InChIKey is RRNMEBQCAHLJFG-DNBJBPHPSA-N. The full InChI is InChI=1S/C36H61N5O/c1-10-28-11-13-29(14-12-28)33-24-41(26-37-33)27(2)23-38-36(8,9)18-17-35(6,7)25-40-19-15-31(16-20-40)42-32-21-30(22-32)39-34(3,4)5/h11-14,24,26-27,30-32,38-39H,10,15-23,25H2,1-9H3/t27-,30?,32?/m0/s1.

What are the key properties of N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine?

N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine has a molecular weight of 579.92 g/mol, XLogP of 7.25, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[1-[5-[[(2S)-2-[4-(4-ethylphenyl)imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine is sourced from PubChem (CID 134339642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).