1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine

C₂₃H₂₃IN₆O — CID 10119061

About 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine

1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine (PubChem CID 10119061) has the molecular formula C₂₃H₂₃IN₆O and a molecular weight of 526.38 g/mol. Its IUPAC name is 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine.

Molecular Properties

• Compound Name: 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine
• PubChem CID: 10119061
• Molecular Formula: C₂₃H₂₃IN₆O
• Molecular Weight: 526.38 g/mol
• Exact Mass: 526.10
• IUPAC Name: 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine
• SMILES: N#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1ccc(I)cc1
• InChI: InChI=1S/C23H23IN6O/c24-19-5-9-21(10-6-19)30-23(28-16-25)29-20-7-3-17(4-8-20)11-13-27-15-22(31)18-2-1-12-26-14-18/h1-10,12,14,22,27,31H,11,13,15H2,(H2,28,29,30)/t22-/m0/s1
• InChIKey: IUJQODUZUHFDRG-QFIPXVFZSA-N
• XLogP: 3.72
• TPSA: 105.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine?

The IUPAC name of 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine (CID 10119061) is 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine.

What is the SMILES notation for 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine?

The canonical SMILES for 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine is N#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1ccc(I)cc1.

What is the InChIKey of 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine?

The InChIKey is IUJQODUZUHFDRG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23IN6O/c24-19-5-9-21(10-6-19)30-23(28-16-25)29-20-7-3-17(4-8-20)11-13-27-15-22(31)18-2-1-12-26-14-18/h1-10,12,14,22,27,31H,11,13,15H2,(H2,28,29,30)/t22-/m0/s1.

What are the key properties of 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine?

1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine has a molecular weight of 526.38 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(4-iodophenyl)guanidine is sourced from PubChem (CID 10119061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10119061 — identifiers, structure, computed properties (public domain)

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