ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate

C15H27N3O2 — CID 110994935

IUPACethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CC1CC1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C15H27N3O2/c1-3-16-15(17-10-12-7-8-12)18-9-5-6-13(11-18)14(19)20-4-2/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyIBXIGKPREBMIPS-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.64
Rot. Bonds5

About ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994935) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110994935
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CC1CC1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C15H27N3O2/c1-3-16-15(17-10-12-7-8-12)18-9-5-6-13(11-18)14(19)20-4-2/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyIBXIGKPREBMIPS-UHFFFAOYSA-N
XLogP1.64
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110993252
ethyl 1-[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994791
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
ethyl 1-[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994574
ethyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993587
ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994447
ethyl 1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994955
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994924
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
ethyl 1-[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994435
ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993468

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate (CID 110994935) is ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CC1CC1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is IBXIGKPREBMIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-3-16-15(17-10-12-7-8-12)18-9-5-6-13(11-18)14(19)20-4-2/h12-13H,3-11H2,1-2H3,(H,16,17).
What are the key properties of ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).