ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate

C15H28N4O3 — CID 110994567

IUPACethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCNC(=O)C/N=C(\NCC)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C15H28N4O3/c1-4-16-13(20)10-18-15(17-5-2)19-9-7-8-12(11-19)14(21)22-6-3/h12H,4-11H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyVARDEKRMZXWRIL-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.36
Rot. Bonds6

About ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994567) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994567
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Nameethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCNC(=O)C/N=C(\NCC)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C15H28N4O3/c1-4-16-13(20)10-18-15(17-5-2)19-9-7-8-12(11-19)14(21)22-6-3/h12H,4-11H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyVARDEKRMZXWRIL-UHFFFAOYSA-N
XLogP0.36
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate
CID 109848610
ethyl (3S)-1-[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848624
ethyl (3S)-1-[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]piperidine-3-carboxylate
CID 109848678
ethyl (3R)-1-[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 109848847
ethyl (3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848875
ethyl (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109849103
ethyl (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 109849104
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993317
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 111499822
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 111499823
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 111499828
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 111499829

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate (CID 110994567) is ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate is CCNC(=O)C/N=C(\NCC)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is VARDEKRMZXWRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-4-16-13(20)10-18-15(17-5-2)19-9-7-8-12(11-19)14(21)22-6-3/h12H,4-11H2,1-3H3,(H,16,20)(H,17,18).
What are the key properties of ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).