1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C22H36IN5O — CID 111412711

About 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111412711) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111412711
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCCN1CCC(CN/C(=N/Cc2ccc(N3CCCC3=O)cc2)NCC)C1.I
• InChI: InChI=1S/C22H35N5O.HI/c1-3-12-26-14-11-19(17-26)16-25-22(23-4-2)24-15-18-7-9-20(10-8-18)27-13-5-6-21(27)28;/h7-10,19H,3-6,11-17H2,1-2H3,(H2,23,24,25);1H
• InChIKey: OABKPBYISJVWHM-UHFFFAOYSA-N
• XLogP: 3.22
• 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	3.22
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-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111412711) is 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N/Cc2ccc(N3CCCC3=O)cc2)NCC)C1.I.

What is the InChIKey of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is OABKPBYISJVWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-3-12-26-14-11-19(17-26)16-25-22(23-4-2)24-15-18-7-9-20(10-8-18)27-13-5-6-21(27)28;/h7-10,19H,3-6,11-17H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111412711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).