1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide

C20H34IN5O3 — CID 111934960

About 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111934960) has the molecular formula C20H34IN5O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111934960
• Molecular Formula: C20H34IN5O3
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(CC(C)C)N1CCOCC1.I
• InChI: InChI=1S/C20H33N5O3.HI/c1-4-21-20(22-14-17-6-5-7-18(13-17)25(26)27)23-15-19(12-16(2)3)24-8-10-28-11-9-24;/h5-7,13,16,19H,4,8-12,14-15H2,1-3H3,(H2,21,22,23);1H
• InChIKey: MBRRULWWOMZLNU-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	3.01
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-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111934960) is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(CC(C)C)N1CCOCC1.I.

What is the InChIKey of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

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

What are the key properties of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111934960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).