2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

C19H27N5O — CID 111949153

About 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (PubChem CID 111949153) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
• PubChem CID: 111949153
• Molecular Formula: C19H27N5O
• Molecular Weight: 341.46 g/mol
• Exact Mass: 341.22
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC1Cc2ccccc2O1)NCCCc1cn[nH]c1C
• InChI: InChI=1S/C19H27N5O/c1-3-20-19(21-10-6-8-16-12-23-24-14(16)2)22-13-17-11-15-7-4-5-9-18(15)25-17/h4-5,7,9,12,17H,3,6,8,10-11,13H2,1-2H3,(H,23,24)(H2,20,21,22)
• InChIKey: SVGDFDUEZBWMNH-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 74.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.46
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (CID 111949153) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC1Cc2ccccc2O1)NCCCc1cn[nH]c1C.

What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

The InChIKey is SVGDFDUEZBWMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-3-20-19(21-10-6-8-16-12-23-24-14(16)2)22-13-17-11-15-7-4-5-9-18(15)25-17/h4-5,7,9,12,17H,3,6,8,10-11,13H2,1-2H3,(H,23,24)(H2,20,21,22).

What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111949153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).