1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C22H40IN5S — CID 111989470

About 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111989470) has the molecular formula C22H40IN5S and a molecular weight of 533.57 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111989470
• Molecular Formula: C22H40IN5S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.20
• IUPAC Name: 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NCC(C)c1ccsc1.I
• InChI: InChI=1S/C22H39N5S.HI/c1-4-23-21(24-16-19(2)20-8-15-28-17-20)25-18-22(9-13-26(3)14-10-22)27-11-6-5-7-12-27;/h8,15,17,19H,4-7,9-14,16,18H2,1-3H3,(H2,23,24,25);1H
• InChIKey: MCTYDKGJFODARC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	3.97
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-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111989470) is 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NCC(C)c1ccsc1.I.

What is the InChIKey of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The InChIKey is MCTYDKGJFODARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5S.HI/c1-4-23-21(24-16-19(2)20-8-15-28-17-20)25-18-22(9-13-26(3)14-10-22)27-11-6-5-7-12-27;/h8,15,17,19H,4-7,9-14,16,18H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 533.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111989470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).