2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide

C26H32N4O4 — CID 83283019

About 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 83283019) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 83283019
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NCCN(C)C)co2)c(C)c1
• InChI: InChI=1S/C26H32N4O4/c1-18-5-7-21(19(2)11-18)14-30(13-20-6-8-23-24(12-20)34-17-33-23)15-25-28-22(16-32-25)26(31)27-9-10-29(3)4/h5-8,11-12,16H,9-10,13-15,17H2,1-4H3,(H,27,31)
• InChIKey: GCNGFQXYGNGENB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 80.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide (CID 83283019) is 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NCCN(C)C)co2)c(C)c1.

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

The InChIKey is GCNGFQXYGNGENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-18-5-7-21(19(2)11-18)14-30(13-20-6-8-23-24(12-20)34-17-33-23)15-25-28-22(16-32-25)26(31)27-9-10-29(3)4/h5-8,11-12,16H,9-10,13-15,17H2,1-4H3,(H,27,31).

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

2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 83283019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).