1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea

C23H31N3O3 — CID 60597803

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea (PubChem CID 60597803) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea
• PubChem CID: 60597803
• Molecular Formula: C23H31N3O3
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.24
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea
• SMILES: CCN(CC1COc2ccccc2O1)C(=O)NCC(c1ccc(C)cc1)N(C)C
• InChI: InChI=1S/C23H31N3O3/c1-5-26(15-19-16-28-21-8-6-7-9-22(21)29-19)23(27)24-14-20(25(3)4)18-12-10-17(2)11-13-18/h6-13,19-20H,5,14-16H2,1-4H3,(H,24,27)
• InChIKey: XXGLEJKYSWGHTK-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea (CID 60597803) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea is CCN(CC1COc2ccccc2O1)C(=O)NCC(c1ccc(C)cc1)N(C)C.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea?

The InChIKey is XXGLEJKYSWGHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-26(15-19-16-28-21-8-6-7-9-22(21)29-19)23(27)24-14-20(25(3)4)18-12-10-17(2)11-13-18/h6-13,19-20H,5,14-16H2,1-4H3,(H,24,27).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea?

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea has a molecular weight of 397.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea is sourced from PubChem (CID 60597803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).