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

C38H65N5O — CID 134583089

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

N-tert-butyl-3-[1-[4-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,4-trimethylpentyl]piperidin-4-yl]oxycyclobutan-1-amine (PubChem CID 134583089) has the molecular formula C38H65N5O and a molecular weight of 607.97 g/mol. Its IUPAC name is N-tert-butyl-3-[1-[4-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,4-trimethylpentyl]piperidin-4-yl]oxycyclobutan-1-amine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[1-[4-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,4-trimethylpentyl]piperidin-4-yl]oxycyclobutan-1-amine
• PubChem CID: 134583089
• Molecular Formula: C38H65N5O
• Molecular Weight: 607.97 g/mol
• Exact Mass: 607.52
• IUPAC Name: N-tert-butyl-3-[1-[4-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,4-trimethylpentyl]piperidin-4-yl]oxycyclobutan-1-amine
• SMILES: C[C@@H](CNC(C)(C)CC(C)(C)CN1CCC(OC2CC(NC(C)(C)C)C2)CC1)n1cnc(-c2ccc(CC(C)(C)C)cc2)c1
• InChI: InChI=1S/C38H65N5O/c1-28(43-24-34(39-27-43)30-14-12-29(13-15-30)22-35(2,3)4)23-40-38(10,11)25-37(8,9)26-42-18-16-32(17-19-42)44-33-20-31(21-33)41-36(5,6)7/h12-15,24,27-28,31-33,40-41H,16-23,25-26H2,1-11H3/t28-,31?,33?/m0/s1
• InChIKey: QPBLFJCLTUUOKQ-DJATXQFWSA-N
• XLogP: 7.88
• TPSA: 54.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.97
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-3-[1-[4-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,4-trimethylpentyl]piperidin-4-yl]oxycyclobutan-1-amine (CID 134583089) is N-tert-butyl-3-[1-[4-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,4-trimethylpentyl]piperidin-4-yl]oxycyclobutan-1-amine.

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

The canonical SMILES for N-tert-butyl-3-[1-[4-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,4-trimethylpentyl]piperidin-4-yl]oxycyclobutan-1-amine is C[C@@H](CNC(C)(C)CC(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-[4-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,4-trimethylpentyl]piperidin-4-yl]oxycyclobutan-1-amine?

The InChIKey is QPBLFJCLTUUOKQ-DJATXQFWSA-N. The full InChI is InChI=1S/C38H65N5O/c1-28(43-24-34(39-27-43)30-14-12-29(13-15-30)22-35(2,3)4)23-40-38(10,11)25-37(8,9)26-42-18-16-32(17-19-42)44-33-20-31(21-33)41-36(5,6)7/h12-15,24,27-28,31-33,40-41H,16-23,25-26H2,1-11H3/t28-,31?,33?/m0/s1.

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

N-tert-butyl-3-[1-[4-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,4-trimethylpentyl]piperidin-4-yl]oxycyclobutan-1-amine has a molecular weight of 607.97 g/mol, XLogP of 7.88, 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-[1-[4-[[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]amino]-2,2,4-trimethylpentyl]piperidin-4-yl]oxycyclobutan-1-amine is sourced from PubChem (CID 134583089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).