1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea

C22H24N2O5 — CID 99804927

About 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea

1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea (PubChem CID 99804927) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea
• PubChem CID: 99804927
• Molecular Formula: C22H24N2O5
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.17
• IUPAC Name: 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea
• SMILES: COc1ccc2oc([C@H](C)NC(=O)Nc3ccc4c(c3)OC(C)(C)O4)c(C)c2c1
• InChI: InChI=1S/C22H24N2O5/c1-12-16-11-15(26-5)7-9-17(16)27-20(12)13(2)23-21(25)24-14-6-8-18-19(10-14)29-22(3,4)28-18/h6-11,13H,1-5H3,(H2,23,24,25)/t13-/m0/s1
• InChIKey: KFHSUPIEFKWZBQ-ZDUSSCGKSA-N
• XLogP: 5.14
• TPSA: 81.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea?

The IUPAC name of 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea (CID 99804927) is 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea.

What is the SMILES notation for 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea?

The canonical SMILES for 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea is COc1ccc2oc([C@H](C)NC(=O)Nc3ccc4c(c3)OC(C)(C)O4)c(C)c2c1.

What is the InChIKey of 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea?

The InChIKey is KFHSUPIEFKWZBQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-12-16-11-15(26-5)7-9-17(16)27-20(12)13(2)23-21(25)24-14-6-8-18-19(10-14)29-22(3,4)28-18/h6-11,13H,1-5H3,(H2,23,24,25)/t13-/m0/s1.

What are the key properties of 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea?

1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea has a molecular weight of 396.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea is sourced from PubChem (CID 99804927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).