1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide

C26H35IN4O2 — CID 111378174

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111378174) has the molecular formula C26H35IN4O2 and a molecular weight of 562.50 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111378174
• Molecular Formula: C26H35IN4O2
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.18
• IUPAC Name: 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)NC(C)c1cc2ccccc2o1.I
• InChI: InChI=1S/C26H34N4O2.HI/c1-3-27-26(29-19(2)25-16-22-6-4-5-7-24(22)32-25)28-17-20-8-10-23(11-9-20)30-14-12-21(18-31)13-15-30;/h4-11,16,19,21,31H,3,12-15,17-18H2,1-2H3,(H2,27,28,29);1H
• InChIKey: KMKXFZNHEIBYQH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 73.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide (CID 111378174) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)NC(C)c1cc2ccccc2o1.I.

What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is KMKXFZNHEIBYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2.HI/c1-3-27-26(29-19(2)25-16-22-6-4-5-7-24(22)32-25)28-17-20-8-10-23(11-9-20)30-14-12-21(18-31)13-15-30;/h4-11,16,19,21,31H,3,12-15,17-18H2,1-2H3,(H2,27,28,29);1H.

What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide?

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 562.50 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111378174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).