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

C19H25ClIN5O — CID 111177163

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

1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111177163) has the molecular formula C19H25ClIN5O and a molecular weight of 501.80 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111177163
• Molecular Formula: C19H25ClIN5O
• Molecular Weight: 501.80 g/mol
• Exact Mass: 501.08
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(Cl)c1)NCc1cccnc1N1CCOCC1.I
• InChI: InChI=1S/C19H24ClN5O.HI/c1-21-19(23-13-15-4-2-6-17(20)12-15)24-14-16-5-3-7-22-18(16)25-8-10-26-11-9-25;/h2-7,12H,8-11,13-14H2,1H3,(H2,21,23,24);1H
• InChIKey: XSQJJCYQLOBNIT-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.80
LogP ≤ 5	3.05
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-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111177163) is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(Cl)c1)NCc1cccnc1N1CCOCC1.I.

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

The InChIKey is XSQJJCYQLOBNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O.HI/c1-21-19(23-13-15-4-2-6-17(20)12-15)24-14-16-5-3-7-22-18(16)25-8-10-26-11-9-25;/h2-7,12H,8-11,13-14H2,1H3,(H2,21,23,24);1H.

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

1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 501.80 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111177163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).