ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C17H34IN5O2 — CID 75534638

IUPACethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCN2CCC(C)CC2)CC1.I
InChIInChI=1S/C17H33N5O2.HI/c1-3-24-17(23)22-11-6-15(7-12-22)20-16(18)19-8-13-21-9-4-14(2)5-10-21;/h14-15H,3-13H2,1-2H3,(H3,18,19,20);1H
InChIKeyWWJQTZLTPMXNBO-UHFFFAOYSA-N
MW467.40 g/mol
LogP1.86
Rot. Bonds5

About ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 75534638) has the molecular formula C17H34IN5O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID75534638
Molecular FormulaC17H34IN5O2
Molecular Weight467.40 g/mol
Exact Mass467.18
IUPAC Nameethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCN2CCC(C)CC2)CC1.I
InChIInChI=1S/C17H33N5O2.HI/c1-3-24-17(23)22-11-6-15(7-12-22)20-16(18)19-8-13-21-9-4-14(2)5-10-21;/h14-15H,3-13H2,1-2H3,(H3,18,19,20);1H
InChIKeyWWJQTZLTPMXNBO-UHFFFAOYSA-N
XLogP1.86
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 75534638) is ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCN2CCC(C)CC2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is WWJQTZLTPMXNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2.HI/c1-3-24-17(23)22-11-6-15(7-12-22)20-16(18)19-8-13-21-9-4-14(2)5-10-21;/h14-15H,3-13H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 75534638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).