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

C24H40IN5O — CID 111567934

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

1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111567934) has the molecular formula C24H40IN5O and a molecular weight of 541.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111567934
• Molecular Formula: C24H40IN5O
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.23
• IUPAC Name: 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCN1CCCCC1CC.I
• InChI: InChI=1S/C24H39N5O.HI/c1-3-22-12-7-8-15-28(22)17-14-26-24(25-4-2)27-18-20-10-5-6-11-21(20)19-29-16-9-13-23(29)30;/h5-6,10-11,22H,3-4,7-9,12-19H2,1-2H3,(H2,25,26,27);1H
• InChIKey: MOBWAXODBRSQMV-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	3.75
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-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111567934) is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCN1CCCCC1CC.I.

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

The InChIKey is MOBWAXODBRSQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O.HI/c1-3-22-12-7-8-15-28(22)17-14-26-24(25-4-2)27-18-20-10-5-6-11-21(20)19-29-16-9-13-23(29)30;/h5-6,10-11,22H,3-4,7-9,12-19H2,1-2H3,(H2,25,26,27);1H.

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

1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 541.52 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111567934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).