ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C21H35IN4O2S — CID 110993374

About ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993374) has the molecular formula C21H35IN4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• PubChem CID: 110993374
• Molecular Formula: C21H35IN4O2S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.15
• IUPAC Name: ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• SMILES: CCOC(=O)C1CCCN(/C(=N/C)NCC2CCCN(Cc3cccs3)C2)C1.I
• InChI: InChI=1S/C21H34N4O2S.HI/c1-3-27-20(26)18-8-5-11-25(15-18)21(22-2)23-13-17-7-4-10-24(14-17)16-19-9-6-12-28-19;/h6,9,12,17-18H,3-5,7-8,10-11,13-16H2,1-2H3,(H,22,23);1H
• InChIKey: RWBLBTOWPOESLW-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	3.43
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 ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993374) is ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The canonical SMILES for ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCC2CCCN(Cc3cccs3)C2)C1.I.

What is the InChIKey of ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The InChIKey is RWBLBTOWPOESLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S.HI/c1-3-27-20(26)18-8-5-11-25(15-18)21(22-2)23-13-17-7-4-10-24(14-17)16-19-9-6-12-28-19;/h6,9,12,17-18H,3-5,7-8,10-11,13-16H2,1-2H3,(H,22,23);1H.

What are the key properties of ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 534.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).