1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C23H31IN4O2 — CID 111248954

About 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111248954) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111248954
• Molecular Formula: C23H31IN4O2
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.15
• IUPAC Name: 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1)NCc1ccccc1CN1CCCC1=O.I
• InChI: InChI=1S/C23H30N4O2.HI/c1-3-24-23(25-15-18-8-6-11-21(14-18)29-2)26-16-19-9-4-5-10-20(19)17-27-13-7-12-22(27)28;/h4-6,8-11,14H,3,7,12-13,15-17H2,1-2H3,(H2,24,25,26);1H
• InChIKey: UJKANMBLWJMWEL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	3.69
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-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111248954) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCc1ccccc1CN1CCCC1=O.I.

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

The InChIKey is UJKANMBLWJMWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-3-24-23(25-15-18-8-6-11-21(14-18)29-2)26-16-19-9-4-5-10-20(19)17-27-13-7-12-22(27)28;/h4-6,8-11,14H,3,7,12-13,15-17H2,1-2H3,(H2,24,25,26);1H.

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

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111248954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).