(1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine

C16H21ClN10O — CID 57343904

About (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine

(1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine (PubChem CID 57343904) has the molecular formula C16H21ClN10O and a molecular weight of 404.87 g/mol. Its IUPAC name is (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine.

Molecular Properties

• Compound Name: (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine
• PubChem CID: 57343904
• Molecular Formula: C16H21ClN10O
• Molecular Weight: 404.87 g/mol
• Exact Mass: 404.16
• IUPAC Name: (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine
• SMILES: NC(=N\CCCc1ccccc1)/N=C(\N)NNC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C16H21ClN10O/c17-11-13(19)24-12(18)10(23-11)14(28)26-27-16(21)25-15(20)22-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,26,28)(H4,18,19,24)(H5,20,21,22,25,27)
• InChIKey: NAYDMDMBBDSXBJ-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 195.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.87
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
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 (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine?

The IUPAC name of (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine (CID 57343904) is (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine.

What is the SMILES notation for (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine?

The canonical SMILES for (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine is NC(=N\CCCc1ccccc1)/N=C(\N)NNC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine?

The InChIKey is NAYDMDMBBDSXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN10O/c17-11-13(19)24-12(18)10(23-11)14(28)26-27-16(21)25-15(20)22-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,26,28)(H4,18,19,24)(H5,20,21,22,25,27).

What are the key properties of (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine?

(1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine has a molecular weight of 404.87 g/mol, XLogP of -0.21, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine is sourced from PubChem (CID 57343904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).