1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea

C22H28N2O3 — CID 55473711

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea (PubChem CID 55473711) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
• PubChem CID: 55473711
• Molecular Formula: C22H28N2O3
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.21
• IUPAC Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
• SMILES: CC(C)c1ccc(C(C)NC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C22H28N2O3/c1-14(2)17-5-7-18(8-6-17)15(3)23-22(25)24-16(4)19-9-10-20-21(13-19)27-12-11-26-20/h5-10,13-16H,11-12H2,1-4H3,(H2,23,24,25)
• InChIKey: MLSHGGMOPCAOPC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea (CID 55473711) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea.

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

The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea is CC(C)c1ccc(C(C)NC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1.

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

The InChIKey is MLSHGGMOPCAOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14(2)17-5-7-18(8-6-17)15(3)23-22(25)24-16(4)19-9-10-20-21(13-19)27-12-11-26-20/h5-10,13-16H,11-12H2,1-4H3,(H2,23,24,25).

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

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea has a molecular weight of 368.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea is sourced from PubChem (CID 55473711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).