4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide

C25H33N3O3 — CID 10173361

About 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide

4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide (PubChem CID 10173361) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide.

Molecular Properties

• Compound Name: 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide
• PubChem CID: 10173361
• Molecular Formula: C25H33N3O3
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.25
• IUPAC Name: 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide
• SMILES: CCCc1c(OCCCC(=O)N(C)c2cccnc2)ccc2c(CC(C)(C)C)noc12
• InChI: InChI=1S/C25H33N3O3/c1-6-9-20-22(13-12-19-21(16-25(2,3)4)27-31-24(19)20)30-15-8-11-23(29)28(5)18-10-7-14-26-17-18/h7,10,12-14,17H,6,8-9,11,15-16H2,1-5H3
• InChIKey: GPNIMRTWDDAFMT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide?

The IUPAC name of 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide (CID 10173361) is 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide.

What is the SMILES notation for 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide?

The canonical SMILES for 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide is CCCc1c(OCCCC(=O)N(C)c2cccnc2)ccc2c(CC(C)(C)C)noc12.

What is the InChIKey of 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide?

The InChIKey is GPNIMRTWDDAFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-6-9-20-22(13-12-19-21(16-25(2,3)4)27-31-24(19)20)30-15-8-11-23(29)28(5)18-10-7-14-26-17-18/h7,10,12-14,17H,6,8-9,11,15-16H2,1-5H3.

What are the key properties of 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide?

4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide has a molecular weight of 423.56 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 10173361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).