methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate

C29H32N4O4 — CID 140928366

About methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate

methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate (PubChem CID 140928366) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate.

Molecular Properties

• Compound Name: methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate
• PubChem CID: 140928366
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate
• SMILES: [H]/N=C(/Cc1ncc(-c2cc3c(OCC4CCC(=C)N(c5ccc(C)cc5)C4)cc(OC)cc3o2)[nH]1)OC
• InChI: InChI=1S/C29H32N4O4/c1-18-5-9-21(10-6-18)33-16-20(8-7-19(33)2)17-36-25-11-22(34-3)12-26-23(25)13-27(37-26)24-15-31-29(32-24)14-28(30)35-4/h5-6,9-13,15,20,30H,2,7-8,14,16-17H2,1,3-4H3,(H,31,32)/b30-28-
• InChIKey: BJGSSYWHVZSPCJ-HYOGKJQXSA-N
• XLogP: 6.12
• TPSA: 96.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate?

The IUPAC name of methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate (CID 140928366) is methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate.

What is the SMILES notation for methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate?

The canonical SMILES for methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate is [H]/N=C(/Cc1ncc(-c2cc3c(OCC4CCC(=C)N(c5ccc(C)cc5)C4)cc(OC)cc3o2)[nH]1)OC.

What is the InChIKey of methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate?

The InChIKey is BJGSSYWHVZSPCJ-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-18-5-9-21(10-6-18)33-16-20(8-7-19(33)2)17-36-25-11-22(34-3)12-26-23(25)13-27(37-26)24-15-31-29(32-24)14-28(30)35-4/h5-6,9-13,15,20,30H,2,7-8,14,16-17H2,1,3-4H3,(H,31,32)/b30-28-.

What are the key properties of methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate?

methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate has a molecular weight of 500.60 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate is sourced from PubChem (CID 140928366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).