1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

C20H25N5O3 — CID 58964374

About 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 58964374) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
• PubChem CID: 58964374
• Molecular Formula: C20H25N5O3
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.20
• IUPAC Name: 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
• SMILES: CO/C1=N/CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2)CCO1
• InChI: InChI=1S/C20H25N5O3/c1-15-6-7-18(13-22-15)24-19(26)23-17-5-3-4-16(12-17)14-25-9-8-21-20(27-2)28-11-10-25/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,24,26)/b21-20-
• InChIKey: AYSYJDUVCAXFCY-MRCUWXFGSA-N
• XLogP: 2.87
• TPSA: 88.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?

The IUPAC name of 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (CID 58964374) is 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.

What is the SMILES notation for 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?

The canonical SMILES for 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is CO/C1=N/CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2)CCO1.

What is the InChIKey of 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?

The InChIKey is AYSYJDUVCAXFCY-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-15-6-7-18(13-22-15)24-19(26)23-17-5-3-4-16(12-17)14-25-9-8-21-20(27-2)28-11-10-25/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,24,26)/b21-20-.

What are the key properties of 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?

1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 383.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 58964374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).