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

C25H31N3O4 — CID 74419460

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

1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea (PubChem CID 74419460) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
• PubChem CID: 74419460
• Molecular Formula: C25H31N3O4
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.23
• IUPAC Name: 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)NC1C2COC(O2)C(N2CCC(Cc3ccccc3)CC2)C1O
• InChI: InChI=1S/C25H31N3O4/c29-23-21(27-25(30)26-19-9-5-2-6-10-19)20-16-31-24(32-20)22(23)28-13-11-18(12-14-28)15-17-7-3-1-4-8-17/h1-10,18,20-24,29H,11-16H2,(H2,26,27,30)
• InChIKey: VKLCWLNJXNQWEQ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	2.62
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-phenylurea?

The IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea (CID 74419460) is 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea.

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

The canonical SMILES for 1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea is O=C(Nc1ccccc1)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-phenylurea?

The InChIKey is VKLCWLNJXNQWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c29-23-21(27-25(30)26-19-9-5-2-6-10-19)20-16-31-24(32-20)22(23)28-13-11-18(12-14-28)15-17-7-3-1-4-8-17/h1-10,18,20-24,29H,11-16H2,(H2,26,27,30).

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

1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea has a molecular weight of 437.54 g/mol, XLogP of 2.62, 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-phenylurea is sourced from PubChem (CID 74419460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).