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

C23H31IN6O2 — CID 111413665

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

2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413665) has the molecular formula C23H31IN6O2 and a molecular weight of 550.45 g/mol. Its IUPAC name is 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111413665
• Molecular Formula: C23H31IN6O2
• Molecular Weight: 550.45 g/mol
• Exact Mass: 550.16
• IUPAC Name: 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1cccnc1N1CCOCC1.I
• InChI: InChI=1S/C23H30N6O2.HI/c1-24-23(26-16-18-6-8-20(9-7-18)29-11-3-5-21(29)30)27-17-19-4-2-10-25-22(19)28-12-14-31-15-13-28;/h2,4,6-10H,3,5,11-17H2,1H3,(H2,24,26,27);1H
• InChIKey: TWWSTBOCHNCPTF-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 82.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413665) is 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1cccnc1N1CCOCC1.I.

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

The InChIKey is TWWSTBOCHNCPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.HI/c1-24-23(26-16-18-6-8-20(9-7-18)29-11-3-5-21(29)30)27-17-19-4-2-10-25-22(19)28-12-14-31-15-13-28;/h2,4,6-10H,3,5,11-17H2,1H3,(H2,24,26,27);1H.

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

2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 550.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).