N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine

C28H37N3O3 — CID 144587719

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine (PubChem CID 144587719) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine
• PubChem CID: 144587719
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine
• SMILES: COCCOC1=CC(c2cncc(NCCC3(c4ccccc4)CCOC(C)(C)C3)n2)=CCC1
• InChI: InChI=1S/C28H37N3O3/c1-27(2)21-28(13-15-34-27,23-9-5-4-6-10-23)12-14-30-26-20-29-19-25(31-26)22-8-7-11-24(18-22)33-17-16-32-3/h4-6,8-10,18-20H,7,11-17,21H2,1-3H3,(H,30,31)
• InChIKey: MVCCJNQEEMIJRM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 65.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine?

The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine (CID 144587719) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine.

What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine?

The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine is COCCOC1=CC(c2cncc(NCCC3(c4ccccc4)CCOC(C)(C)C3)n2)=CCC1.

What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine?

The InChIKey is MVCCJNQEEMIJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-27(2)21-28(13-15-34-27,23-9-5-4-6-10-23)12-14-30-26-20-29-19-25(31-26)22-8-7-11-24(18-22)33-17-16-32-3/h4-6,8-10,18-20H,7,11-17,21H2,1-3H3,(H,30,31).

What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine?

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine has a molecular weight of 463.62 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine is sourced from PubChem (CID 144587719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).