1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C23H32IN7 — CID 111850701

About 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111850701) has the molecular formula C23H32IN7 and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• PubChem CID: 111850701
• Molecular Formula: C23H32IN7
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCCNc1ccccn1.I
• InChI: InChI=1S/C23H31N7.HI/c1-2-24-23(27-15-8-7-14-26-22-12-5-6-13-25-22)28-18-20-10-3-4-11-21(20)19-30-17-9-16-29-30;/h3-6,9-13,16-17H,2,7-8,14-15,18-19H2,1H3,(H,25,26)(H2,24,27,28);1H
• InChIKey: MFYOMPLZELUVBQ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 79.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	3.89
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-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111850701) is 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCCNc1ccccn1.I.

What is the InChIKey of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The InChIKey is MFYOMPLZELUVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7.HI/c1-2-24-23(27-15-8-7-14-26-22-12-5-6-13-25-22)28-18-20-10-3-4-11-21(20)19-30-17-9-16-29-30;/h3-6,9-13,16-17H,2,7-8,14-15,18-19H2,1H3,(H,25,26)(H2,24,27,28);1H.

What are the key properties of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111850701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).