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

C24H37IN6O — CID 111719403

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

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111719403) has the molecular formula C24H37IN6O and a molecular weight of 552.51 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111719403
• Molecular Formula: C24H37IN6O
• Molecular Weight: 552.51 g/mol
• Exact Mass: 552.21
• IUPAC Name: 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cccnc1N1CCOCC1.I
• InChI: InChI=1S/C24H36N6O.HI/c1-20(29(3)19-21-8-5-4-6-9-21)11-13-27-24(25-2)28-18-22-10-7-12-26-23(22)30-14-16-31-17-15-30;/h4-10,12,20H,11,13-19H2,1-3H3,(H2,25,27,28);1H
• InChIKey: DWEUTZZBRFCMKR-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	3.11
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 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111719403) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cccnc1N1CCOCC1.I.

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

The InChIKey is DWEUTZZBRFCMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O.HI/c1-20(29(3)19-21-8-5-4-6-9-21)11-13-27-24(25-2)28-18-22-10-7-12-26-23(22)30-14-16-31-17-15-30;/h4-10,12,20H,11,13-19H2,1-3H3,(H2,25,27,28);1H.

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

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 552.51 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111719403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).