1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

C20H35IN4OS — CID 111838174

About 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (PubChem CID 111838174) has the molecular formula C20H35IN4OS and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
• PubChem CID: 111838174
• Molecular Formula: C20H35IN4OS
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.16
• IUPAC Name: 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(O)CCC1)NCC(c1cccs1)N1CCC(C)CC1.I
• InChI: InChI=1S/C20H34N4OS.HI/c1-3-21-19(23-15-20(25)9-5-10-20)22-14-17(18-6-4-13-26-18)24-11-7-16(2)8-12-24;/h4,6,13,16-17,25H,3,5,7-12,14-15H2,1-2H3,(H2,21,22,23);1H
• InChIKey: ZLDMXKIZCISGPY-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
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-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (CID 111838174) is 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCC1)NCC(c1cccs1)N1CCC(C)CC1.I.

What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?

The InChIKey is ZLDMXKIZCISGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS.HI/c1-3-21-19(23-15-20(25)9-5-10-20)22-14-17(18-6-4-13-26-18)24-11-7-16(2)8-12-24;/h4,6,13,16-17,25H,3,5,7-12,14-15H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?

1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111838174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).