1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene

C₂₀H₃₈N₂O — CID 156867763

About 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene

1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene (PubChem CID 156867763) has the molecular formula C₂₀H₃₈N₂O and a molecular weight of 322.54 g/mol. Its IUPAC name is 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene.

Molecular Properties

• Compound Name: 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene
• PubChem CID: 156867763
• Molecular Formula: C₂₀H₃₈N₂O
• Molecular Weight: 322.54 g/mol
• Exact Mass: 322.30
• IUPAC Name: 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene
• SMILES: CC.CCCCN1CCN(C)CC1.COC1=CC=CC(C)C=C1
• InChI: InChI=1S/C9H20N2.C9H12O.C2H6/c1-3-4-5-11-8-6-10(2)7-9-11;1-8-4-3-5-9(10-2)7-6-8;1-2/h3-9H2,1-2H3;3-8H,1-2H3;1-2H3
• InChIKey: HJIJGAHVOZIEJN-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.54
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene?

The IUPAC name of 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene (CID 156867763) is 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene.

What is the SMILES notation for 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene?

The canonical SMILES for 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene is CC.CCCCN1CCN(C)CC1.COC1=CC=CC(C)C=C1.

What is the InChIKey of 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene?

The InChIKey is HJIJGAHVOZIEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2.C9H12O.C2H6/c1-3-4-5-11-8-6-10(2)7-9-11;1-8-4-3-5-9(10-2)7-6-8;1-2/h3-9H2,1-2H3;3-8H,1-2H3;1-2H3.

What are the key properties of 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene?

1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene has a molecular weight of 322.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-methylpiperazine;ethane;3-methoxy-7-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 156867763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156867763 — identifiers, structure, computed properties (public domain)

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