1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C20H24ClIN4O3 — CID 111540062

About 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111540062) has the molecular formula C20H24ClIN4O3 and a molecular weight of 530.79 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111540062
• Molecular Formula: C20H24ClIN4O3
• Molecular Weight: 530.79 g/mol
• Exact Mass: 530.06
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• SMILES: I.O=[N+]([O-])c1ccc(C/N=C(/NCc2ccccc2Cl)NCC2CCCO2)cc1
• InChI: InChI=1S/C20H23ClN4O3.HI/c21-19-6-2-1-4-16(19)13-23-20(24-14-18-5-3-11-28-18)22-12-15-7-9-17(10-8-15)25(26)27;/h1-2,4,6-10,18H,3,5,11-14H2,(H2,22,23,24);1H
• InChIKey: QYCRVLJKWIAZNN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 88.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	4.28
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-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111540062) is 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is I.O=[N+]([O-])c1ccc(C/N=C(/NCc2ccccc2Cl)NCC2CCCO2)cc1.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is QYCRVLJKWIAZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3.HI/c21-19-6-2-1-4-16(19)13-23-20(24-14-18-5-3-11-28-18)22-12-15-7-9-17(10-8-15)25(26)27;/h1-2,4,6-10,18H,3,5,11-14H2,(H2,22,23,24);1H.

What are the key properties of 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 530.79 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111540062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).