1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea

C20H28N4O3 — CID 118762546

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea (PubChem CID 118762546) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea
• PubChem CID: 118762546
• Molecular Formula: C20H28N4O3
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.22
• IUPAC Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea
• SMILES: CC(C)CCn1nccc1NC(=O)N(C)C(C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H28N4O3/c1-14(2)8-10-24-19(7-9-21-24)22-20(25)23(4)15(3)16-5-6-17-18(13-16)27-12-11-26-17/h5-7,9,13-15H,8,10-12H2,1-4H3,(H,22,25)
• InChIKey: OQFDORCLRVQFJX-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea?

The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea (CID 118762546) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea.

What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea?

The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea is CC(C)CCn1nccc1NC(=O)N(C)C(C)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea?

The InChIKey is OQFDORCLRVQFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14(2)8-10-24-19(7-9-21-24)22-20(25)23(4)15(3)16-5-6-17-18(13-16)27-12-11-26-17/h5-7,9,13-15H,8,10-12H2,1-4H3,(H,22,25).

What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea?

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea has a molecular weight of 372.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea is sourced from PubChem (CID 118762546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).