ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

C17H32N4O4 — CID 111819476

IUPACethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCOC2CCOCC2)CC1
InChIInChI=1S/C17H32N4O4/c1-2-24-17(22)21-9-4-14(5-10-21)20-16(18)19-8-3-11-25-15-6-12-23-13-7-15/h14-15H,2-13H2,1H3,(H3,18,19,20)
InChIKeyURUTZSCIQIQKLX-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.10
Rot. Bonds7

About ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111819476) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111819476
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Nameethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCOC2CCOCC2)CC1
InChIInChI=1S/C17H32N4O4/c1-2-24-17(22)21-9-4-14(5-10-21)20-16(18)19-8-3-11-25-15-6-12-23-13-7-15/h14-15H,2-13H2,1H3,(H3,18,19,20)
InChIKeyURUTZSCIQIQKLX-UHFFFAOYSA-N
XLogP1.10
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl 4-[[N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036020
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110033296
ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067190
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
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-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110018674
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
ethyl 4-[[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044718
ethyl 4-[[N'-[3-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111816962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111819476) is ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCCOC2CCOCC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is URUTZSCIQIQKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-2-24-17(22)21-9-4-14(5-10-21)20-16(18)19-8-3-11-25-15-6-12-23-13-7-15/h14-15H,2-13H2,1H3,(H3,18,19,20).
What are the key properties of ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111819476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).