1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide

C21H30IN5O2 — CID 111719845

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111719845) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111719845
• Molecular Formula: C21H30IN5O2
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.14
• IUPAC Name: 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cccc([N+](=O)[O-])c1.I
• InChI: InChI=1S/C21H29N5O2.HI/c1-17(25(3)16-18-8-5-4-6-9-18)12-13-23-21(22-2)24-15-19-10-7-11-20(14-19)26(27)28;/h4-11,14,17H,12-13,15-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: FGAKCHJBXLTEHB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 82.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111719845) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cccc([N+](=O)[O-])c1.I.

What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The InChIKey is FGAKCHJBXLTEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-17(25(3)16-18-8-5-4-6-9-18)12-13-23-21(22-2)24-15-19-10-7-11-20(14-19)26(27)28;/h4-11,14,17H,12-13,15-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111719845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).