ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C20H38N4O3 — CID 111830671

IUPACethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCOC1CCCCCC1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H38N4O3/c1-3-21-19(22-13-16-27-18-9-7-5-6-8-10-18)23-17-11-14-24(15-12-17)20(25)26-4-2/h17-18H,3-16H2,1-2H3,(H2,21,22,23)
InChIKeyOWOCQAOPJUUPSM-UHFFFAOYSA-N
MW382.55 g/mol
LogP2.90
Rot. Bonds7

About ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111830671) has the molecular formula C20H38N4O3 and a molecular weight of 382.55 g/mol. Its IUPAC name is ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111830671
Molecular FormulaC20H38N4O3
Molecular Weight382.55 g/mol
Exact Mass382.29
IUPAC Nameethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCOC1CCCCCC1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H38N4O3/c1-3-21-19(22-13-16-27-18-9-7-5-6-8-10-18)23-17-11-14-24(15-12-17)20(25)26-4-2/h17-18H,3-16H2,1-2H3,(H2,21,22,23)
InChIKeyOWOCQAOPJUUPSM-UHFFFAOYSA-N
XLogP2.90
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.90
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'}

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Related Compounds

ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979003
ethyl 4-[[N-(3-cyclohexyloxypropyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111863029
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111830404
ethyl 4-[[N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838356
ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329836
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
ethyl 4-[[N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329717
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327652
ethyl 4-[[N'-[2-(tert-butylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111765907
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327651

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111830671) is ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCOC1CCCCCC1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is OWOCQAOPJUUPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3/c1-3-21-19(22-13-16-27-18-9-7-5-6-8-10-18)23-17-11-14-24(15-12-17)20(25)26-4-2/h17-18H,3-16H2,1-2H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111830671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).