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

C39H67N5O — CID 135279144

About N-tert-butyl-3-[1-[5-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]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-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine (PubChem CID 135279144) has the molecular formula C39H67N5O and a molecular weight of 622.00 g/mol. Its IUPAC name is N-tert-butyl-3-[1-[5-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]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-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine
• PubChem CID: 135279144
• Molecular Formula: C39H67N5O
• Molecular Weight: 622.00 g/mol
• Exact Mass: 621.53
• IUPAC Name: N-tert-butyl-3-[1-[5-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine
• SMILES: C[C@@H](CNC(C)(C)CCC(C)(C)CN1CCC(OC2CC(NC(C)(C)C)C2)CC1)n1cnc(-c2ccc(CC(C)(C)C)cc2)c1
• InChI: InChI=1S/C39H67N5O/c1-29(44-26-35(40-28-44)31-14-12-30(13-15-31)24-36(2,3)4)25-41-39(10,11)19-18-38(8,9)27-43-20-16-33(17-21-43)45-34-22-32(23-34)42-37(5,6)7/h12-15,26,28-29,32-34,41-42H,16-25,27H2,1-11H3/t29-,32?,34?/m0/s1
• InChIKey: YBVHSNKHONSBLJ-VKISRYQCSA-N
• XLogP: 8.27
• TPSA: 54.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.00
LogP ≤ 5	8.27
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-(2,2-dimethylpropyl)phenyl]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-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine (CID 135279144) is N-tert-butyl-3-[1-[5-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]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-(2,2-dimethylpropyl)phenyl]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-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine is C[C@@H](CNC(C)(C)CCC(C)(C)CN1CCC(OC2CC(NC(C)(C)C)C2)CC1)n1cnc(-c2ccc(CC(C)(C)C)cc2)c1.

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

The InChIKey is YBVHSNKHONSBLJ-VKISRYQCSA-N. The full InChI is InChI=1S/C39H67N5O/c1-29(44-26-35(40-28-44)31-14-12-30(13-15-31)24-36(2,3)4)25-41-39(10,11)19-18-38(8,9)27-43-20-16-33(17-21-43)45-34-22-32(23-34)42-37(5,6)7/h12-15,26,28-29,32-34,41-42H,16-25,27H2,1-11H3/t29-,32?,34?/m0/s1.

What are the key properties of N-tert-butyl-3-[1-[5-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]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-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine has a molecular weight of 622.00 g/mol, XLogP of 8.27, 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-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutan-1-amine is sourced from PubChem (CID 135279144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).