1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C16H24Cl2IN7 — CID 111953140

About 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111953140) has the molecular formula C16H24Cl2IN7 and a molecular weight of 512.23 g/mol. Its IUPAC name is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111953140
• Molecular Formula: C16H24Cl2IN7
• Molecular Weight: 512.23 g/mol
• Exact Mass: 511.05
• IUPAC Name: 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCNc1ncc(Cl)cc1Cl)NCc1c(C)nn(C)c1C.I
• InChI: InChI=1S/C16H23Cl2N7.HI/c1-10-13(11(2)25(4)24-10)9-23-16(19-3)21-6-5-20-15-14(18)7-12(17)8-22-15;/h7-8H,5-6,9H2,1-4H3,(H,20,22)(H2,19,21,23);1H
• InChIKey: QEJSZULIWMSURM-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 79.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.23
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
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-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111953140) is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCNc1ncc(Cl)cc1Cl)NCc1c(C)nn(C)c1C.I.

What is the InChIKey of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is QEJSZULIWMSURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N7.HI/c1-10-13(11(2)25(4)24-10)9-23-16(19-3)21-6-5-20-15-14(18)7-12(17)8-22-15;/h7-8H,5-6,9H2,1-4H3,(H,20,22)(H2,19,21,23);1H.

What are the key properties of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 512.23 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111953140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).