4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde

C31H35N3O2 — CID 142162443

About 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde

4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde (PubChem CID 142162443) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde
• PubChem CID: 142162443
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde
• SMILES: CNc1ccc(-c2oc(-c3ccc(C(C)(C)C)cc3)nc2C)cc1.O=CN1CCCc2ccccc21
• InChI: InChI=1S/C21H24N2O.C10H11NO/c1-14-19(15-8-12-18(22-5)13-9-15)24-20(23-14)16-6-10-17(11-7-16)21(2,3)4;12-8-11-7-3-5-9-4-1-2-6-10(9)11/h6-13,22H,1-5H3;1-2,4,6,8H,3,5,7H2
• InChIKey: NAAPGYUULMAAMV-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde?

The IUPAC name of 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde (CID 142162443) is 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde.

What is the SMILES notation for 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde?

The canonical SMILES for 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde is CNc1ccc(-c2oc(-c3ccc(C(C)(C)C)cc3)nc2C)cc1.O=CN1CCCc2ccccc21.

What is the InChIKey of 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde?

The InChIKey is NAAPGYUULMAAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O.C10H11NO/c1-14-19(15-8-12-18(22-5)13-9-15)24-20(23-14)16-6-10-17(11-7-16)21(2,3)4;12-8-11-7-3-5-9-4-1-2-6-10(9)11/h6-13,22H,1-5H3;1-2,4,6,8H,3,5,7H2.

What are the key properties of 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde?

4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde has a molecular weight of 481.64 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;3,4-dihydro-2H-quinoline-1-carbaldehyde is sourced from PubChem (CID 142162443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).