ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C22H36IN5O2 — CID 111036679

About ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111036679) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111036679
• Molecular Formula: C22H36IN5O2
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.19
• IUPAC Name: ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(N)=N/Cc2ccccc2CN2CCCCC2)CC1.I
• InChI: InChI=1S/C22H35N5O2.HI/c1-2-29-22(28)27-14-10-20(11-15-27)25-21(23)24-16-18-8-4-5-9-19(18)17-26-12-6-3-7-13-26;/h4-5,8-9,20H,2-3,6-7,10-17H2,1H3,(H3,23,24,25);1H
• InChIKey: FKALROJAQFBLTP-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 83.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	3.32
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 ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111036679) is ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccccc2CN2CCCCC2)CC1.I.

What is the InChIKey of ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is FKALROJAQFBLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-2-29-22(28)27-14-10-20(11-15-27)25-21(23)24-16-18-8-4-5-9-19(18)17-26-12-6-3-7-13-26;/h4-5,8-9,20H,2-3,6-7,10-17H2,1H3,(H3,23,24,25);1H.

What are the key properties of ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111036679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).