1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

C25H29IN4O2 — CID 111949976

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111949976) has the molecular formula C25H29IN4O2 and a molecular weight of 544.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111949976
• Molecular Formula: C25H29IN4O2
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.13
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C25H28N4O2.HI/c1-2-26-25(28-17-22-15-21-7-3-4-8-23(21)31-22)27-16-19-10-12-20(13-11-19)18-29-14-6-5-9-24(29)30;/h3-14,22H,2,15-18H2,1H3,(H2,26,27,28);1H
• InChIKey: XFSGVYZOEAIVND-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 67.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111949976) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCC1Cc2ccccc2O1.I.

What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is XFSGVYZOEAIVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.HI/c1-2-26-25(28-17-22-15-21-7-3-4-8-23(21)31-22)27-16-19-10-12-20(13-11-19)18-29-14-6-5-9-24(29)30;/h3-14,22H,2,15-18H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 544.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111949976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).