1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

C20H34IN5O3 — CID 111622941

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111622941) has the molecular formula C20H34IN5O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
• PubChem CID: 111622941
• Molecular Formula: C20H34IN5O3
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCNc1ccccc1[N+](=O)[O-])NCC1CCCOC1C(C)(C)C.I
• InChI: InChI=1S/C20H33N5O3.HI/c1-20(2,3)18-15(8-7-13-28-18)14-24-19(21-4)23-12-11-22-16-9-5-6-10-17(16)25(26)27;/h5-6,9-10,15,18,22H,7-8,11-14H2,1-4H3,(H2,21,23,24);1H
• InChIKey: LJFKVLDJNDEMMO-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 100.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	3.63
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (CID 111622941) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is C/N=C(\NCCNc1ccccc1[N+](=O)[O-])NCC1CCCOC1C(C)(C)C.I.

What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The InChIKey is LJFKVLDJNDEMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3.HI/c1-20(2,3)18-15(8-7-13-28-18)14-24-19(21-4)23-12-11-22-16-9-5-6-10-17(16)25(26)27;/h5-6,9-10,15,18,22H,7-8,11-14H2,1-4H3,(H2,21,23,24);1H.

What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111622941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).