1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C24H31IN4O2 — CID 111949926

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111949926) has the molecular formula C24H31IN4O2 and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111949926
• Molecular Formula: C24H31IN4O2
• Molecular Weight: 534.44 g/mol
• Exact Mass: 534.15
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C24H30N4O2.HI/c1-2-25-24(27-16-21-14-18-8-5-6-11-22(18)30-21)26-15-19-9-3-4-10-20(19)17-28-13-7-12-23(28)29;/h3-6,8-11,21H,2,7,12-17H2,1H3,(H2,25,26,27);1H
• InChIKey: NDJCMXNQFIOTLC-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111949926) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCC1Cc2ccccc2O1.I.

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

The InChIKey is NDJCMXNQFIOTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2.HI/c1-2-25-24(27-16-21-14-18-8-5-6-11-22(18)30-21)26-15-19-9-3-4-10-20(19)17-28-13-7-12-23(28)29;/h3-6,8-11,21H,2,7,12-17H2,1H3,(H2,25,26,27);1H.

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

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111949926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).