1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C19H28IN5O3 — CID 111675641

About 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111675641) has the molecular formula C19H28IN5O3 and a molecular weight of 501.37 g/mol. Its IUPAC name is 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111675641
• Molecular Formula: C19H28IN5O3
• Molecular Weight: 501.37 g/mol
• Exact Mass: 501.12
• IUPAC Name: 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1cc(C(CC)CC)no1.I
• InChI: InChI=1S/C19H27N5O3.HI/c1-4-15(5-2)18-11-17(27-23-18)13-22-19(20-6-3)21-12-14-7-9-16(10-8-14)24(25)26;/h7-11,15H,4-6,12-13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: WTCHGPVOHKFLLD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111675641) is 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1cc(C(CC)CC)no1.I.

What is the InChIKey of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is WTCHGPVOHKFLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3.HI/c1-4-15(5-2)18-11-17(27-23-18)13-22-19(20-6-3)21-12-14-7-9-16(10-8-14)24(25)26;/h7-11,15H,4-6,12-13H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111675641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).