1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C21H36IN7 — CID 111692115

About 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111692115) has the molecular formula C21H36IN7 and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111692115
• Molecular Formula: C21H36IN7
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.21
• IUPAC Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCCCN(C(C)C)C(C)C.I
• InChI: InChI=1S/C21H35N7.HI/c1-6-22-21(24-10-7-13-27(17(2)3)18(4)5)25-16-19-9-12-23-20(15-19)28-14-8-11-26-28;/h8-9,11-12,14-15,17-18H,6-7,10,13,16H2,1-5H3,(H2,22,24,25);1H
• InChIKey: STGYRAAFOVOIPY-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.45
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-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111692115) is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCCCN(C(C)C)C(C)C.I.

What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is STGYRAAFOVOIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7.HI/c1-6-22-21(24-10-7-13-27(17(2)3)18(4)5)25-16-19-9-12-23-20(15-19)28-14-8-11-26-28;/h8-9,11-12,14-15,17-18H,6-7,10,13,16H2,1-5H3,(H2,22,24,25);1H.

What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111692115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).