2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C24H43IN6O — CID 111767174

About 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111767174) has the molecular formula C24H43IN6O and a molecular weight of 558.55 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111767174
• Molecular Formula: C24H43IN6O
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.25
• IUPAC Name: 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C24H42N6O.HI/c1-4-25-24(28-17-22-19-29(13-14-31-22)18-20(2)3)27-16-21-9-10-26-23(15-21)30-11-7-5-6-8-12-30;/h9-10,15,20,22H,4-8,11-14,16-19H2,1-3H3,(H2,25,27,28);1H
• InChIKey: GCJRJUYVIRHXRV-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	3.49
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-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111767174) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCC1CN(CC(C)C)CCO1.I.

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

The InChIKey is GCJRJUYVIRHXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O.HI/c1-4-25-24(28-17-22-19-29(13-14-31-22)18-20(2)3)27-16-21-9-10-26-23(15-21)30-11-7-5-6-8-12-30;/h9-10,15,20,22H,4-8,11-14,16-19H2,1-3H3,(H2,25,27,28);1H.

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

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111767174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).