4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide

C24H36IN5OS — CID 111290894

About 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111290894) has the molecular formula C24H36IN5OS and a molecular weight of 569.56 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111290894
• Molecular Formula: C24H36IN5OS
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.17
• IUPAC Name: 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCCN(Cc2cccs2)C1)N1CCN(c2cccc(OC)c2)CC1.I
• InChI: InChI=1S/C24H35N5OS.HI/c1-25-24(26-17-20-6-4-10-27(18-20)19-23-9-5-15-31-23)29-13-11-28(12-14-29)21-7-3-8-22(16-21)30-2;/h3,5,7-9,15-16,20H,4,6,10-14,17-19H2,1-2H3,(H,25,26);1H
• InChIKey: AKKUFXVKICZVRA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	3.98
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 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111290894) is 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCCN(Cc2cccs2)C1)N1CCN(c2cccc(OC)c2)CC1.I.

What is the InChIKey of 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is AKKUFXVKICZVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS.HI/c1-25-24(26-17-20-6-4-10-27(18-20)19-23-9-5-15-31-23)29-13-11-28(12-14-29)21-7-3-8-22(16-21)30-2;/h3,5,7-9,15-16,20H,4,6,10-14,17-19H2,1-2H3,(H,25,26);1H.

What are the key properties of 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 569.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111290894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).