3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea

C23H30N2O3 — CID 41215173

About 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea

3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea (PubChem CID 41215173) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
• PubChem CID: 41215173
• Molecular Formula: C23H30N2O3
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.23
• IUPAC Name: 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
• SMILES: CCc1ccc(CN(C)C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1
• InChI: InChI=1S/C23H30N2O3/c1-5-17-6-8-18(9-7-17)15-25(4)23(26)24-22(16(2)3)19-10-11-20-21(14-19)28-13-12-27-20/h6-11,14,16,22H,5,12-13,15H2,1-4H3,(H,24,26)/t22-/m1/s1
• InChIKey: NRBYHHMNJYDRCT-JOCHJYFZSA-N
• XLogP: 4.56
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea?

The IUPAC name of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea (CID 41215173) is 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea.

What is the SMILES notation for 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea?

The canonical SMILES for 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea is CCc1ccc(CN(C)C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1.

What is the InChIKey of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea?

The InChIKey is NRBYHHMNJYDRCT-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-17-6-8-18(9-7-17)15-25(4)23(26)24-22(16(2)3)19-10-11-20-21(14-19)28-13-12-27-20/h6-11,14,16,22H,5,12-13,15H2,1-4H3,(H,24,26)/t22-/m1/s1.

What are the key properties of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea?

3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea has a molecular weight of 382.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea is sourced from PubChem (CID 41215173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).