1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C19H24Cl2IN5 — CID 111197745

About 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111197745) has the molecular formula C19H24Cl2IN5 and a molecular weight of 520.25 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111197745
• Molecular Formula: C19H24Cl2IN5
• Molecular Weight: 520.25 g/mol
• Exact Mass: 519.05
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCCC2)nc1)NCc1ccc(Cl)cc1Cl.I
• InChI: InChI=1S/C19H23Cl2N5.HI/c1-22-19(25-13-15-5-6-16(20)10-17(15)21)24-12-14-4-7-18(23-11-14)26-8-2-3-9-26;/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H2,22,24,25);1H
• InChIKey: UHLJAILQHFDFJZ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.25
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111197745) is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2)nc1)NCc1ccc(Cl)cc1Cl.I.

What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is UHLJAILQHFDFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N5.HI/c1-22-19(25-13-15-5-6-16(20)10-17(15)21)24-12-14-4-7-18(23-11-14)26-8-2-3-9-26;/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H2,22,24,25);1H.

What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 520.25 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111197745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).