2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine

C28H40Cl2N6O2 — CID 172929516

About 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine

2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine (PubChem CID 172929516) has the molecular formula C28H40Cl2N6O2 and a molecular weight of 563.57 g/mol. Its IUPAC name is 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine.

Molecular Properties

• Compound Name: 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine
• PubChem CID: 172929516
• Molecular Formula: C28H40Cl2N6O2
• Molecular Weight: 563.57 g/mol
• Exact Mass: 562.26
• IUPAC Name: 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine
• SMILES: CC(C)CCON/C(N)=N/N=C/c1ccccc1Cl.[H]/N=C(/C/N=C/c1ccccc1Cl)COCCC(C)C
• InChI: InChI=1S/C15H21ClN2O.C13H19ClN4O/c1-12(2)7-8-19-11-14(17)10-18-9-13-5-3-4-6-15(13)16;1-10(2)7-8-19-18-13(15)17-16-9-11-5-3-4-6-12(11)14/h3-6,9,12,17H,7-8,10-11H2,1-2H3;3-6,9-10H,7-8H2,1-2H3,(H3,15,17,18)/b17-14-,18-9+;16-9+
• InChIKey: NYVHQBKGTKBPNA-WDBKCMIWSA-N
• XLogP: 6.40
• TPSA: 117.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	6.40
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine?

The IUPAC name of 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine (CID 172929516) is 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine.

What is the SMILES notation for 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine?

The canonical SMILES for 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine is CC(C)CCON/C(N)=N/N=C/c1ccccc1Cl.[H]/N=C(/C/N=C/c1ccccc1Cl)COCCC(C)C.

What is the InChIKey of 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine?

The InChIKey is NYVHQBKGTKBPNA-WDBKCMIWSA-N. The full InChI is InChI=1S/C15H21ClN2O.C13H19ClN4O/c1-12(2)7-8-19-11-14(17)10-18-9-13-5-3-4-6-15(13)16;1-10(2)7-8-19-18-13(15)17-16-9-11-5-3-4-6-12(11)14/h3-6,9,12,17H,7-8,10-11H2,1-2H3;3-6,9-10H,7-8H2,1-2H3,(H3,15,17,18)/b17-14-,18-9+;16-9+.

What are the key properties of 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine?

2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine has a molecular weight of 563.57 g/mol, XLogP of 6.40, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine is sourced from PubChem (CID 172929516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).