1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane

C₂₂H₃₇N₃O — CID 170863657

About 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane

1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane (PubChem CID 170863657) has the molecular formula C₂₂H₃₇N₃O and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane.

Molecular Properties

• Compound Name: 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane
• PubChem CID: 170863657
• Molecular Formula: C₂₂H₃₇N₃O
• Molecular Weight: 359.56 g/mol
• Exact Mass: 359.29
• IUPAC Name: 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane
• SMILES: COc1ccc(CCCN2CCN(C)CC2)cc1CN1CCCCCC1
• InChI: InChI=1S/C22H37N3O/c1-23-14-16-24(17-15-23)13-7-8-20-9-10-22(26-2)21(18-20)19-25-11-5-3-4-6-12-25/h9-10,18H,3-8,11-17,19H2,1-2H3
• InChIKey: AVTJDHGUFSUADI-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.56
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane?

The IUPAC name of 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane (CID 170863657) is 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane.

What is the SMILES notation for 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane?

The canonical SMILES for 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane is COc1ccc(CCCN2CCN(C)CC2)cc1CN1CCCCCC1.

What is the InChIKey of 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane?

The InChIKey is AVTJDHGUFSUADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O/c1-23-14-16-24(17-15-23)13-7-8-20-9-10-22(26-2)21(18-20)19-25-11-5-3-4-6-12-25/h9-10,18H,3-8,11-17,19H2,1-2H3.

What are the key properties of 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane?

1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane has a molecular weight of 359.56 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane is sourced from PubChem (CID 170863657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170863657 — identifiers, structure, computed properties (public domain)

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