1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine

C27H36N4O2 — CID 67751677

About 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine

1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine (PubChem CID 67751677) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine
• PubChem CID: 67751677
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine
• SMILES: C/N=C(\N)N(c1cc(CCCCN2CCC(C)CC2)ccc1OC)c1occ2ccccc12
• InChI: InChI=1S/C27H36N4O2/c1-20-13-16-30(17-14-20)15-7-6-8-21-11-12-25(32-3)24(18-21)31(27(28)29-2)26-23-10-5-4-9-22(23)19-33-26/h4-5,9-12,18-20H,6-8,13-17H2,1-3H3,(H2,28,29)
• InChIKey: QZBSSQDOYLEATD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine?

The IUPAC name of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine (CID 67751677) is 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine.

What is the SMILES notation for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine?

The canonical SMILES for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine is C/N=C(\N)N(c1cc(CCCCN2CCC(C)CC2)ccc1OC)c1occ2ccccc12.

What is the InChIKey of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine?

The InChIKey is QZBSSQDOYLEATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-20-13-16-30(17-14-20)15-7-6-8-21-11-12-25(32-3)24(18-21)31(27(28)29-2)26-23-10-5-4-9-22(23)19-33-26/h4-5,9-12,18-20H,6-8,13-17H2,1-3H3,(H2,28,29).

What are the key properties of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine?

1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine has a molecular weight of 448.61 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine is sourced from PubChem (CID 67751677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).