ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C17H33IN4O3 — CID 110033296

IUPACethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCC2CCCCO2)CC1.I
InChIInChI=1S/C17H32N4O3.HI/c1-2-23-17(22)21-11-8-14(9-12-21)20-16(18)19-10-5-7-15-6-3-4-13-24-15;/h14-15H,2-13H2,1H3,(H3,18,19,20);1H
InChIKeyGHDRFVCELFTEGD-UHFFFAOYSA-N
MW468.38 g/mol
LogP2.48
Rot. Bonds6

About ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110033296) has the molecular formula C17H33IN4O3 and a molecular weight of 468.38 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID110033296
Molecular FormulaC17H33IN4O3
Molecular Weight468.38 g/mol
Exact Mass468.16
IUPAC Nameethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCC2CCCCO2)CC1.I
InChIInChI=1S/C17H32N4O3.HI/c1-2-23-17(22)21-11-8-14(9-12-21)20-16(18)19-10-5-7-15-6-3-4-13-24-15;/h14-15H,2-13H2,1H3,(H3,18,19,20);1H
InChIKeyGHDRFVCELFTEGD-UHFFFAOYSA-N
XLogP2.48
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110018674
ethyl 4-[[N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036020
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[2-(oxan-2-yl)ethylamino]piperidine-1-carboxylate
CID 103993007
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111819476
ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032942
ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067190
ethyl 4-[[N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111023102
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110033296) is ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCCC2CCCCO2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is GHDRFVCELFTEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3.HI/c1-2-23-17(22)21-11-8-14(9-12-21)20-16(18)19-10-5-7-15-6-3-4-13-24-15;/h14-15H,2-13H2,1H3,(H3,18,19,20);1H.
What are the key properties of ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110033296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).