1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

C18H26ClIN4O2S — CID 111701744

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111701744) has the molecular formula C18H26ClIN4O2S and a molecular weight of 524.86 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111701744
• Molecular Formula: C18H26ClIN4O2S
• Molecular Weight: 524.86 g/mol
• Exact Mass: 524.05
• IUPAC Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(O)c1ccc(Cl)s1.I
• InChI: InChI=1S/C18H25ClN4O2S.HI/c1-4-20-18(23-11-14(24)15-6-7-16(19)26-15)22-10-13-5-8-17(21-9-13)25-12(2)3;/h5-9,12,14,24H,4,10-11H2,1-3H3,(H2,20,22,23);1H
• InChIKey: BOAWBALGFYCCPP-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 78.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.86
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111701744) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(O)c1ccc(Cl)s1.I.

What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is BOAWBALGFYCCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S.HI/c1-4-20-18(23-11-14(24)15-6-7-16(19)26-15)22-10-13-5-8-17(21-9-13)25-12(2)3;/h5-9,12,14,24H,4,10-11H2,1-3H3,(H2,20,22,23);1H.

What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 524.86 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111701744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).