ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H29IN4O3S — CID 111601159

About ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111601159) has the molecular formula C21H29IN4O3S and a molecular weight of 544.46 g/mol. Its IUPAC name is ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111601159
• Molecular Formula: C21H29IN4O3S
• Molecular Weight: 544.46 g/mol
• Exact Mass: 544.10
• IUPAC Name: ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(-c3ccc(OC)cc3)s2)CC1.I
• InChI: InChI=1S/C21H28N4O3S.HI/c1-3-28-21(26)25-12-10-16(11-13-25)24-20(22)23-14-18-8-9-19(29-18)15-4-6-17(27-2)7-5-15;/h4-9,16H,3,10-14H2,1-2H3,(H3,22,23,24);1H
• InChIKey: QHSDNPHWGWUDOP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 89.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
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 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111601159) is ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(-c3ccc(OC)cc3)s2)CC1.I.

What is the InChIKey of ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is QHSDNPHWGWUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S.HI/c1-3-28-21(26)25-12-10-16(11-13-25)24-20(22)23-14-18-8-9-19(29-18)15-4-6-17(27-2)7-5-15;/h4-9,16H,3,10-14H2,1-2H3,(H3,22,23,24);1H.

What are the key properties of ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 544.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111601159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).