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

C22H36IN5O — CID 111260390

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

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111260390) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111260390
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCC1CCCN1CC.I
• InChI: InChI=1S/C22H35N5O.HI/c1-3-23-22(25-16-20-11-7-13-26(20)4-2)24-15-18-9-5-6-10-19(18)17-27-14-8-12-21(27)28;/h5-6,9-10,20H,3-4,7-8,11-17H2,1-2H3,(H2,23,24,25);1H
• InChIKey: KEWOHSSJTJOFLW-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	2.97
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-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111260390) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCC1CCCN1CC.I.

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

The InChIKey is KEWOHSSJTJOFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-3-23-22(25-16-20-11-7-13-26(20)4-2)24-15-18-9-5-6-10-19(18)17-27-14-8-12-21(27)28;/h5-6,9-10,20H,3-4,7-8,11-17H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111260390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).