methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate

C29H39NO4 — CID 68650610

About methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate

methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate (PubChem CID 68650610) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
• PubChem CID: 68650610
• Molecular Formula: C29H39NO4
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.29
• IUPAC Name: methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCCCN3CCC)cc1
• InChI: InChI=1S/C29H39NO4/c1-4-6-18-33-19-20-34-27-13-10-23(11-14-27)24-12-15-28-26(21-24)22-25(29(31)32-3)9-7-8-17-30(28)16-5-2/h10-15,21-22H,4-9,16-20H2,1-3H3
• InChIKey: DLMCHPWHJMTXEK-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate?

The IUPAC name of methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate (CID 68650610) is methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate.

What is the SMILES notation for methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate?

The canonical SMILES for methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCCCN3CCC)cc1.

What is the InChIKey of methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate?

The InChIKey is DLMCHPWHJMTXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4/c1-4-6-18-33-19-20-34-27-13-10-23(11-14-27)24-12-15-28-26(21-24)22-25(29(31)32-3)9-7-8-17-30(28)16-5-2/h10-15,21-22H,4-9,16-20H2,1-3H3.

What are the key properties of methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate?

methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate has a molecular weight of 465.63 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate is sourced from PubChem (CID 68650610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).