1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea

C21H31N3O4 — CID 74419458

About 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea

1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea (PubChem CID 74419458) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
• PubChem CID: 74419458
• Molecular Formula: C21H31N3O4
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.23
• IUPAC Name: 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
• SMILES: CCNC(=O)NC1C2COC(O2)C(N2CCC(Cc3ccccc3)CC2)C1O
• InChI: InChI=1S/C21H31N3O4/c1-2-22-21(26)23-17-16-13-27-20(28-16)18(19(17)25)24-10-8-15(9-11-24)12-14-6-4-3-5-7-14/h3-7,15-20,25H,2,8-13H2,1H3,(H2,22,23,26)
• InChIKey: PBQZGGAIWPZOBK-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea?

The IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea (CID 74419458) is 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea.

What is the SMILES notation for 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea?

The canonical SMILES for 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea is CCNC(=O)NC1C2COC(O2)C(N2CCC(Cc3ccccc3)CC2)C1O.

What is the InChIKey of 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea?

The InChIKey is PBQZGGAIWPZOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-2-22-21(26)23-17-16-13-27-20(28-16)18(19(17)25)24-10-8-15(9-11-24)12-14-6-4-3-5-7-14/h3-7,15-20,25H,2,8-13H2,1H3,(H2,22,23,26).

What are the key properties of 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea?

1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea has a molecular weight of 389.50 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea is sourced from PubChem (CID 74419458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).