1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine

C26H35N7O4 — CID 15179503

About 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine

1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine (PubChem CID 15179503) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine.

Molecular Properties

• Compound Name: 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
• PubChem CID: 15179503
• Molecular Formula: C26H35N7O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.28
• IUPAC Name: 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
• SMILES: N#CN/C(=N\CC(O)CNc1ccccc1[N+](=O)[O-])NCCCOc1cccc(CN2CCCCC2)c1
• InChI: InChI=1S/C26H35N7O4/c27-20-31-26(30-18-22(34)17-29-24-10-2-3-11-25(24)33(35)36)28-12-7-15-37-23-9-6-8-21(16-23)19-32-13-4-1-5-14-32/h2-3,6,8-11,16,22,29,34H,1,4-5,7,12-15,17-19H2,(H2,28,30,31)
• InChIKey: FRNPSMZGALUWGF-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 148.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?

The IUPAC name of 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine (CID 15179503) is 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine.

What is the SMILES notation for 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?

The canonical SMILES for 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine is N#CN/C(=N\CC(O)CNc1ccccc1[N+](=O)[O-])NCCCOc1cccc(CN2CCCCC2)c1.

What is the InChIKey of 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?

The InChIKey is FRNPSMZGALUWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4/c27-20-31-26(30-18-22(34)17-29-24-10-2-3-11-25(24)33(35)36)28-12-7-15-37-23-9-6-8-21(16-23)19-32-13-4-1-5-14-32/h2-3,6,8-11,16,22,29,34H,1,4-5,7,12-15,17-19H2,(H2,28,30,31).

What are the key properties of 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?

1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine has a molecular weight of 509.61 g/mol, XLogP of 2.84, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine is sourced from PubChem (CID 15179503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).