4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

C26H30N2O4 — CID 165038942

About 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (PubChem CID 165038942) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
• PubChem CID: 165038942
• Molecular Formula: C26H30N2O4
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.22
• IUPAC Name: 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
• SMILES: CN(CCOc1ccc2c(ccc3onc(C4CCC(=O)CC4=O)c32)c1)C1CCCCC1
• InChI: InChI=1S/C26H30N2O4/c1-28(18-5-3-2-4-6-18)13-14-31-20-9-11-21-17(15-20)7-12-24-25(21)26(27-32-24)22-10-8-19(29)16-23(22)30/h7,9,11-12,15,18,22H,2-6,8,10,13-14,16H2,1H3
• InChIKey: LHTQSENFUMPLPQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 72.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (CID 165038942) is 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is CN(CCOc1ccc2c(ccc3onc(C4CCC(=O)CC4=O)c32)c1)C1CCCCC1.

What is the InChIKey of 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

The InChIKey is LHTQSENFUMPLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-28(18-5-3-2-4-6-18)13-14-31-20-9-11-21-17(15-20)7-12-24-25(21)26(27-32-24)22-10-8-19(29)16-23(22)30/h7,9,11-12,15,18,22H,2-6,8,10,13-14,16H2,1H3.

What are the key properties of 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?

4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione has a molecular weight of 434.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 165038942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).