3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine

C₁₂H₂₁N₃O — CID 143566789

About 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine

3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine (PubChem CID 143566789) has the molecular formula C₁₂H₂₁N₃O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine
• PubChem CID: 143566789
• Molecular Formula: C₁₂H₂₁N₃O
• Molecular Weight: 223.32 g/mol
• Exact Mass: 223.17
• IUPAC Name: 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine
• SMILES: COC1(C)C=C(N)C(N2CCNCC2)=CC1
• InChI: InChI=1S/C12H21N3O/c1-12(16-2)4-3-11(10(13)9-12)15-7-5-14-6-8-15/h3,9,14H,4-8,13H2,1-2H3
• InChIKey: XZLPYTNMZZGBKB-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 50.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.32
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine?

The IUPAC name of 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine (CID 143566789) is 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine.

What is the SMILES notation for 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine?

The canonical SMILES for 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine is COC1(C)C=C(N)C(N2CCNCC2)=CC1.

What is the InChIKey of 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine?

The InChIKey is XZLPYTNMZZGBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-12(16-2)4-3-11(10(13)9-12)15-7-5-14-6-8-15/h3,9,14H,4-8,13H2,1-2H3.

What are the key properties of 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine?

3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine has a molecular weight of 223.32 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-3-methyl-6-piperazin-1-ylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 143566789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143566789 — identifiers, structure, computed properties (public domain)

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