3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea

C22H32N2O4 — CID 86892943

About 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea

3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea (PubChem CID 86892943) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea
• PubChem CID: 86892943
• Molecular Formula: C22H32N2O4
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.24
• IUPAC Name: 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea
• SMILES: CCN(CC1CCCO1)C(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1
• InChI: InChI=1S/C22H32N2O4/c1-2-24(15-18-6-5-11-26-18)21(25)23-16-22(9-3-4-10-22)17-7-8-19-20(14-17)28-13-12-27-19/h7-8,14,18H,2-6,9-13,15-16H2,1H3,(H,23,25)
• InChIKey: WQJXVVITCOIPRN-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea?

The IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea (CID 86892943) is 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea.

What is the SMILES notation for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea?

The canonical SMILES for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea is CCN(CC1CCCO1)C(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1.

What is the InChIKey of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea?

The InChIKey is WQJXVVITCOIPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-2-24(15-18-6-5-11-26-18)21(25)23-16-22(9-3-4-10-22)17-7-8-19-20(14-17)28-13-12-27-19/h7-8,14,18H,2-6,9-13,15-16H2,1H3,(H,23,25).

What are the key properties of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea?

3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea has a molecular weight of 388.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 86892943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).