2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C19H32IN5O4 — CID 111641915

About 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111641915) has the molecular formula C19H32IN5O4 and a molecular weight of 521.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111641915
• Molecular Formula: C19H32IN5O4
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.15
• IUPAC Name: 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOCC1)NCCNc1ccc([N+](=O)[O-])cc1.I
• InChI: InChI=1S/C19H31N5O4.HI/c1-20-19(22-9-2-12-28-15-16-7-13-27-14-8-16)23-11-10-21-17-3-5-18(6-4-17)24(25)26;/h3-6,16,21H,2,7-15H2,1H3,(H2,20,22,23);1H
• InChIKey: NGKHOGLTZNBEHH-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 110.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	2.62
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-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111641915) is 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCCNc1ccc([N+](=O)[O-])cc1.I.

What is the InChIKey of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is NGKHOGLTZNBEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4.HI/c1-20-19(22-9-2-12-28-15-16-7-13-27-14-8-16)23-11-10-21-17-3-5-18(6-4-17)24(25)26;/h3-6,16,21H,2,7-15H2,1H3,(H2,20,22,23);1H.

What are the key properties of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 2.62, 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-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111641915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).