1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea

C23H24N2O4 — CID 1058691

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea (PubChem CID 1058691) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
• PubChem CID: 1058691
• Molecular Formula: C23H24N2O4
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.17
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
• SMILES: Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccc(C)o2)c(C)c1
• InChI: InChI=1S/C23H24N2O4/c1-15-4-8-20(16(2)10-15)24-23(26)25(13-19-7-5-17(3)29-19)12-18-6-9-21-22(11-18)28-14-27-21/h4-11H,12-14H2,1-3H3,(H,24,26)
• InChIKey: FQJOTHZERFOZIC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea (CID 1058691) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea is Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccc(C)o2)c(C)c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea?

The InChIKey is FQJOTHZERFOZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15-4-8-20(16(2)10-15)24-23(26)25(13-19-7-5-17(3)29-19)12-18-6-9-21-22(11-18)28-14-27-21/h4-11H,12-14H2,1-3H3,(H,24,26).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea?

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea has a molecular weight of 392.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea is sourced from PubChem (CID 1058691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).