methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate

C14H27N3O2 — CID 111251969

IUPACmethyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
SMILESCCCC/N=C(\NCC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H27N3O2/c1-4-6-9-16-14(15-5-2)17-10-7-12(8-11-17)13(18)19-3/h12H,4-11H2,1-3H3,(H,15,16)
InChIKeyWGPYEVXGOUHQML-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.64
Rot. Bonds5

About methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate

methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate (PubChem CID 111251969) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
PubChem CID111251969
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Namemethyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
SMILESCCCC/N=C(\NCC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H27N3O2/c1-4-6-9-16-14(15-5-2)17-10-7-12(8-11-17)13(18)19-3/h12H,4-11H2,1-3H3,(H,15,16)
InChIKeyWGPYEVXGOUHQML-UHFFFAOYSA-N
XLogP1.64
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975
methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253962
methyl 1-[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252282
methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254287
methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253211
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254473
methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252144
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254748

Frequently Asked Questions

What is the IUPAC name of methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate (CID 111251969) is methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate is CCCC/N=C(\NCC)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate?
The InChIKey is WGPYEVXGOUHQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-4-6-9-16-14(15-5-2)17-10-7-12(8-11-17)13(18)19-3/h12H,4-11H2,1-3H3,(H,15,16).
What are the key properties of methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate?
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate has a molecular weight of 269.39 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 methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate is sourced from PubChem (CID 111251969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).