N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide

C23H39IN4O2S — CID 109449296

About N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449296) has the molecular formula C23H39IN4O2S and a molecular weight of 562.56 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449296
• Molecular Formula: C23H39IN4O2S
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.18
• IUPAC Name: N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC(c1cccs1)N1CCCC1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C23H38N4O2S.HI/c1-24-23(25-17-21(22-8-6-16-30-22)26-11-3-4-12-26)27-13-9-19(10-14-27)29-18-20-7-2-5-15-28-20;/h6,8,16,19-21H,2-5,7,9-15,17-18H2,1H3,(H,24,25);1H
• InChIKey: DTHQDJJWKGSPTO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
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 N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide (CID 109449296) is N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(c1cccs1)N1CCCC1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is DTHQDJJWKGSPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2S.HI/c1-24-23(25-17-21(22-8-6-16-30-22)26-11-3-4-12-26)27-13-9-19(10-14-27)29-18-20-7-2-5-15-28-20;/h6,8,16,19-21H,2-5,7,9-15,17-18H2,1H3,(H,24,25);1H.

What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide?

N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 562.56 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).