3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide

C26H30ClN3O3 — CID 75866466

About 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide

3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 75866466) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide
• PubChem CID: 75866466
• Molecular Formula: C26H30ClN3O3
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.20
• IUPAC Name: 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide
• SMILES: CN(C)c1ccc(CN(CC2CCCO2)C(=O)CCc2ncc(-c3ccccc3Cl)o2)cc1
• InChI: InChI=1S/C26H30ClN3O3/c1-29(2)20-11-9-19(10-12-20)17-30(18-21-6-5-15-32-21)26(31)14-13-25-28-16-24(33-25)22-7-3-4-8-23(22)27/h3-4,7-12,16,21H,5-6,13-15,17-18H2,1-2H3
• InChIKey: ASJGNCIIXAQHAF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 58.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.00
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide?

The IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide (CID 75866466) is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide is CN(C)c1ccc(CN(CC2CCCO2)C(=O)CCc2ncc(-c3ccccc3Cl)o2)cc1.

What is the InChIKey of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide?

The InChIKey is ASJGNCIIXAQHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-29(2)20-11-9-19(10-12-20)17-30(18-21-6-5-15-32-21)26(31)14-13-25-28-16-24(33-25)22-7-3-4-8-23(22)27/h3-4,7-12,16,21H,5-6,13-15,17-18H2,1-2H3.

What are the key properties of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide?

3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 468.00 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 75866466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).