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

C24H38IN5O2 — CID 111840434

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

1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111840434) has the molecular formula C24H38IN5O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111840434
• Molecular Formula: C24H38IN5O2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.21
• IUPAC Name: 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC1(N2CCCC2)CCOCC1.I
• InChI: InChI=1S/C24H37N5O2.HI/c1-2-25-23(27-19-24(11-16-31-17-12-24)28-13-3-4-14-28)26-18-20-7-9-21(10-8-20)29-15-5-6-22(29)30;/h7-10H,2-6,11-19H2,1H3,(H2,25,26,27);1H
• InChIKey: OASSVWAXMVAJFX-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (CID 111840434) is 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC1(N2CCCC2)CCOCC1.I.

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

The InChIKey is OASSVWAXMVAJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2.HI/c1-2-25-23(27-19-24(11-16-31-17-12-24)28-13-3-4-14-28)26-18-20-7-9-21(10-8-20)29-15-5-6-22(29)30;/h7-10H,2-6,11-19H2,1H3,(H2,25,26,27);1H.

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

1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111840434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).