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

C16H31IN4O3 — CID 110018674

IUPACethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCC2CCCCO2)CC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-2-22-16(21)20-10-7-13(8-11-20)19-15(17)18-9-6-14-5-3-4-12-23-14;/h13-14H,2-12H2,1H3,(H3,17,18,19);1H
InChIKeyJBJLHBYRLNHJAW-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.09
Rot. Bonds5

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

ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110018674) has the molecular formula C16H31IN4O3 and a molecular weight of 454.35 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID110018674
Molecular FormulaC16H31IN4O3
Molecular Weight454.35 g/mol
Exact Mass454.14
IUPAC Nameethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCC2CCCCO2)CC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-2-22-16(21)20-10-7-13(8-11-20)19-15(17)18-9-6-14-5-3-4-12-23-14;/h13-14H,2-12H2,1H3,(H3,17,18,19);1H
InChIKeyJBJLHBYRLNHJAW-UHFFFAOYSA-N
XLogP2.09
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.09
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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Related Compounds

ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110033296
ethyl 4-[[N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036020
ethyl 4-[2-(oxan-2-yl)ethylamino]piperidine-1-carboxylate
CID 103993007
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432
ethyl 4-[[2-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 109133496
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110051036
ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056779
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111819476

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110018674) is ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCC2CCCCO2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is JBJLHBYRLNHJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3.HI/c1-2-22-16(21)20-10-7-13(8-11-20)19-15(17)18-9-6-14-5-3-4-12-23-14;/h13-14H,2-12H2,1H3,(H3,17,18,19);1H.
What are the key properties of ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 454.35 g/mol, XLogP of 2.09, 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-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110018674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).