1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C22H29IN6O — CID 111552577

About 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111552577) has the molecular formula C22H29IN6O and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• PubChem CID: 111552577
• Molecular Formula: C22H29IN6O
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.14
• IUPAC Name: 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCCNc1ccccn1.I
• InChI: InChI=1S/C22H28N6O.HI/c1-2-23-22(26-15-9-8-14-25-20-12-6-7-13-24-20)27-16-19-17-29-21(28-19)18-10-4-3-5-11-18;/h3-7,10-13,17H,2,8-9,14-16H2,1H3,(H,24,25)(H2,23,26,27);1H
• InChIKey: JNCLTAKGXRJAQG-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 87.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	4.30
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-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111552577) is 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCCNc1ccccn1.I.

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

The InChIKey is JNCLTAKGXRJAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.HI/c1-2-23-22(26-15-9-8-14-25-20-12-6-7-13-24-20)27-16-19-17-29-21(28-19)18-10-4-3-5-11-18;/h3-7,10-13,17H,2,8-9,14-16H2,1H3,(H,24,25)(H2,23,26,27);1H.

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

1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111552577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).