N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide

C20H27N3O4 — CID 110427593

About N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 110427593) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 110427593
• Molecular Formula: C20H27N3O4
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.20
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(C(C)(C)C)c1C(=O)NCC(c1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C20H27N3O4/c1-12-17(18(22-27-12)20(2,3)4)19(24)21-10-14(23(5)6)13-7-8-15-16(9-13)26-11-25-15/h7-9,14H,10-11H2,1-6H3,(H,21,24)
• InChIKey: KZFOIWBZLNULAF-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide (CID 110427593) is N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(C(C)(C)C)c1C(=O)NCC(c1ccc2c(c1)OCO2)N(C)C.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is KZFOIWBZLNULAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-12-17(18(22-27-12)20(2,3)4)19(24)21-10-14(23(5)6)13-7-8-15-16(9-13)26-11-25-15/h7-9,14H,10-11H2,1-6H3,(H,21,24).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide?

N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 110427593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).