2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

C22H30N4O2 — CID 111950561

About 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111950561) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
• PubChem CID: 111950561
• Molecular Formula: C22H30N4O2
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.24
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
• SMILES: CCN/C(=N\CC1Cc2ccccc2O1)NCCCCn1c(C)cccc1=O
• InChI: InChI=1S/C22H30N4O2/c1-3-23-22(25-16-19-15-18-10-4-5-11-20(18)28-19)24-13-6-7-14-26-17(2)9-8-12-21(26)27/h4-5,8-12,19H,3,6-7,13-16H2,1-2H3,(H2,23,24,25)
• InChIKey: JOBILCYCQZBQPD-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 67.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
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 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (CID 111950561) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.

What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?

The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CC1Cc2ccccc2O1)NCCCCn1c(C)cccc1=O.

What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?

The InChIKey is JOBILCYCQZBQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-23-22(25-16-19-15-18-10-4-5-11-20(18)28-19)24-13-6-7-14-26-17(2)9-8-12-21(26)27/h4-5,8-12,19H,3,6-7,13-16H2,1-2H3,(H2,23,24,25).

What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 382.51 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111950561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).