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

C31H30N2O — CID 102499054

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

N-[(3,5-diphenylphenyl)methyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline (PubChem CID 102499054) has the molecular formula C31H30N2O and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[(3,5-diphenylphenyl)methyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline.

Molecular Properties

• Compound Name: N-[(3,5-diphenylphenyl)methyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
• PubChem CID: 102499054
• Molecular Formula: C31H30N2O
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.24
• IUPAC Name: N-[(3,5-diphenylphenyl)methyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
• SMILES: CC(C)[C@H]1COC(c2ccccc2NCc2cc(-c3ccccc3)cc(-c3ccccc3)c2)=N1
• InChI: InChI=1S/C31H30N2O/c1-22(2)30-21-34-31(33-30)28-15-9-10-16-29(28)32-20-23-17-26(24-11-5-3-6-12-24)19-27(18-23)25-13-7-4-8-14-25/h3-19,22,30,32H,20-21H2,1-2H3/t30-/m1/s1
• InChIKey: PXGAUUDINHSKLR-SSEXGKCCSA-N
• XLogP: 7.43
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(3,5-diphenylphenyl)methyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline (CID 102499054) is N-[(3,5-diphenylphenyl)methyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline.

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

The canonical SMILES for N-[(3,5-diphenylphenyl)methyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline is CC(C)[C@H]1COC(c2ccccc2NCc2cc(-c3ccccc3)cc(-c3ccccc3)c2)=N1.

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

The InChIKey is PXGAUUDINHSKLR-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H30N2O/c1-22(2)30-21-34-31(33-30)28-15-9-10-16-29(28)32-20-23-17-26(24-11-5-3-6-12-24)19-27(18-23)25-13-7-4-8-14-25/h3-19,22,30,32H,20-21H2,1-2H3/t30-/m1/s1.

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

N-[(3,5-diphenylphenyl)methyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline has a molecular weight of 446.59 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-diphenylphenyl)methyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 102499054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).