1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide

C23H34IN5S — CID 110985439

About 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110985439) has the molecular formula C23H34IN5S and a molecular weight of 539.53 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 110985439
• Molecular Formula: C23H34IN5S
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.16
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCN1CCc2sccc2C1)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C23H33N5S.HI/c1-24-23(25-11-15-28-14-9-22-20(18-28)10-16-29-22)26-21-7-12-27(13-8-21)17-19-5-3-2-4-6-19;/h2-6,10,16,21H,7-9,11-15,17-18H2,1H3,(H2,24,25,26);1H
• InChIKey: NBBSHXRJSDEFPY-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110985439) is 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN1CCc2sccc2C1)NC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is NBBSHXRJSDEFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5S.HI/c1-24-23(25-11-15-28-14-9-22-20(18-28)10-16-29-22)26-21-7-12-27(13-8-21)17-19-5-3-2-4-6-19;/h2-6,10,16,21H,7-9,11-15,17-18H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide?

1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 539.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110985439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).