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

C25H42IN5O2 — CID 111935616

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

1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111935616) has the molecular formula C25H42IN5O2 and a molecular weight of 571.55 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111935616
• Molecular Formula: C25H42IN5O2
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.24
• IUPAC Name: 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(CC(C)C)N1CCOCC1.I
• InChI: InChI=1S/C25H41N5O2.HI/c1-4-26-25(28-18-23(15-20(2)3)29-11-13-32-14-12-29)27-17-21-7-5-8-22(16-21)19-30-10-6-9-24(30)31;/h5,7-8,16,20,23H,4,6,9-15,17-19H2,1-3H3,(H2,26,27,28);1H
• InChIKey: DRNXNRCDDIGYPI-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	3.23
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-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111935616) is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(CC(C)C)N1CCOCC1.I.

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

The InChIKey is DRNXNRCDDIGYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2.HI/c1-4-26-25(28-18-23(15-20(2)3)29-11-13-32-14-12-29)27-17-21-7-5-8-22(16-21)19-30-10-6-9-24(30)31;/h5,7-8,16,20,23H,4,6,9-15,17-19H2,1-3H3,(H2,26,27,28);1H.

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

1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 571.55 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111935616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).