1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C24H30IN7O — CID 111015666

About 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111015666) has the molecular formula C24H30IN7O and a molecular weight of 559.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111015666
• Molecular Formula: C24H30IN7O
• Molecular Weight: 559.46 g/mol
• Exact Mass: 559.16
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CN(CCCN/C(=N\Cc1nnc2ccccn12)NCCc1ccco1)c1ccccc1.I
• InChI: InChI=1S/C24H29N7O.HI/c1-30(20-9-3-2-4-10-20)16-8-14-25-24(26-15-13-21-11-7-18-32-21)27-19-23-29-28-22-12-5-6-17-31(22)23;/h2-7,9-12,17-18H,8,13-16,19H2,1H3,(H2,25,26,27);1H
• InChIKey: JOLITNRPBNTJJH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 82.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111015666) is 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CN(CCCN/C(=N\Cc1nnc2ccccn12)NCCc1ccco1)c1ccccc1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is JOLITNRPBNTJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O.HI/c1-30(20-9-3-2-4-10-20)16-8-14-25-24(26-15-13-21-11-7-18-32-21)27-19-23-29-28-22-12-5-6-17-31(22)23;/h2-7,9-12,17-18H,8,13-16,19H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 559.46 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111015666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).