2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C18H30IN5O4 — CID 111407862

About 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407862) has the molecular formula C18H30IN5O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111407862
• Molecular Formula: C18H30IN5O4
• Molecular Weight: 507.37 g/mol
• Exact Mass: 507.13
• IUPAC Name: 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCCNc1ccccc1[N+](=O)[O-].I
• InChI: InChI=1S/C18H29N5O4.HI/c1-19-18(21-9-5-12-26-14-15-6-4-13-27-15)22-11-10-20-16-7-2-3-8-17(16)23(24)25;/h2-3,7-8,15,20H,4-6,9-14H2,1H3,(H2,19,21,22);1H
• InChIKey: MKCZVRBFRWXWMM-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 110.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407862) is 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCCNc1ccccc1[N+](=O)[O-].I.

What is the InChIKey of 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is MKCZVRBFRWXWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4.HI/c1-19-18(21-9-5-12-26-14-15-6-4-13-27-15)22-11-10-20-16-7-2-3-8-17(16)23(24)25;/h2-3,7-8,15,20H,4-6,9-14H2,1H3,(H2,19,21,22);1H.

What are the key properties of 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 507.37 g/mol, XLogP of 2.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).