1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea

C23H30N2O4 — CID 41405020

About 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea (PubChem CID 41405020) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea
• PubChem CID: 41405020
• Molecular Formula: C23H30N2O4
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.22
• IUPAC Name: 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea
• SMILES: COc1ccc(C)cc1CCNC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C23H30N2O4/c1-15(2)22(18-6-8-20-21(14-18)29-12-11-28-20)25-23(26)24-10-9-17-13-16(3)5-7-19(17)27-4/h5-8,13-15,22H,9-12H2,1-4H3,(H2,24,25,26)/t22-/m1/s1
• InChIKey: KEDUDNBYLPLSHF-JOCHJYFZSA-N
• XLogP: 4.01
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea?

The IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea (CID 41405020) is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea.

What is the SMILES notation for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea?

The canonical SMILES for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea is COc1ccc(C)cc1CCNC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C.

What is the InChIKey of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea?

The InChIKey is KEDUDNBYLPLSHF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-15(2)22(18-6-8-20-21(14-18)29-12-11-28-20)25-23(26)24-10-9-17-13-16(3)5-7-19(17)27-4/h5-8,13-15,22H,9-12H2,1-4H3,(H2,24,25,26)/t22-/m1/s1.

What are the key properties of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea?

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea has a molecular weight of 398.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea is sourced from PubChem (CID 41405020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).