2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline

C36H38N4O2 — CID 101406556

About 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline

2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (PubChem CID 101406556) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
• PubChem CID: 101406556
• Molecular Formula: C36H38N4O2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.30
• IUPAC Name: 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
• SMILES: CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2-c2ccccc2Nc2ccccc2C2=N[C@@H](C(C)C)CO2)=N1
• InChI: InChI=1S/C36H38N4O2/c1-23(2)33-21-41-35(39-33)27-15-7-11-19-31(27)37-29-17-9-5-13-25(29)26-14-6-10-18-30(26)38-32-20-12-8-16-28(32)36-40-34(22-42-36)24(3)4/h5-20,23-24,33-34,37-38H,21-22H2,1-4H3/t33-,34-/m1/s1
• InChIKey: JOKNIXBWRLIHJX-KKLWWLSJSA-N
• XLogP: 8.44
• TPSA: 67.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?

The IUPAC name of 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (CID 101406556) is 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.

What is the SMILES notation for 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?

The canonical SMILES for 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2-c2ccccc2Nc2ccccc2C2=N[C@@H](C(C)C)CO2)=N1.

What is the InChIKey of 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?

The InChIKey is JOKNIXBWRLIHJX-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H38N4O2/c1-23(2)33-21-41-35(39-33)27-15-7-11-19-31(27)37-29-17-9-5-13-25(29)26-14-6-10-18-30(26)38-32-20-12-8-16-28(32)36-40-34(22-42-36)24(3)4/h5-20,23-24,33-34,37-38H,21-22H2,1-4H3/t33-,34-/m1/s1.

What are the key properties of 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?

2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline has a molecular weight of 558.73 g/mol, XLogP of 8.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is sourced from PubChem (CID 101406556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).