1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C21H30IN5O2 — CID 111050553

About 1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111050553) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111050553
• Molecular Formula: C21H30IN5O2
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.14
• IUPAC Name: 1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1cccnc1OCc1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C21H29N5O2.HI/c22-21(24-10-5-11-26-12-14-27-15-13-26)25-16-19-8-4-9-23-20(19)28-17-18-6-2-1-3-7-18;/h1-4,6-9H,5,10-17H2,(H3,22,24,25);1H
• InChIKey: XPWRCUIGEXRDER-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 85.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111050553) is 1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccnc1OCc1ccccc1)NCCCN1CCOCC1.

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

The InChIKey is XPWRCUIGEXRDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c22-21(24-10-5-11-26-12-14-27-15-13-26)25-16-19-8-4-9-23-20(19)28-17-18-6-2-1-3-7-18;/h1-4,6-9H,5,10-17H2,(H3,22,24,25);1H.

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

1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111050553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).