ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate

C13H23N3O2 — CID 111155592

IUPACethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate
SMILESC=CCN/C(=N\C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C13H23N3O2/c1-4-8-15-13(14-3)16-9-6-11(7-10-16)12(17)18-5-2/h4,11H,1,5-10H2,2-3H3,(H,14,15)
InChIKeyBNYHZXPMXAFHTQ-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.02
Rot. Bonds4

About ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate

ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate (PubChem CID 111155592) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate
PubChem CID111155592
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate
SMILESC=CCN/C(=N\C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C13H23N3O2/c1-4-8-15-13(14-3)16-9-6-11(7-10-16)12(17)18-5-2/h4,11H,1,5-10H2,2-3H3,(H,14,15)
InChIKeyBNYHZXPMXAFHTQ-UHFFFAOYSA-N
XLogP1.02
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.02
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate (CID 111155592) is ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate is C=CCN/C(=N\C)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate?
The InChIKey is BNYHZXPMXAFHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-8-15-13(14-3)16-9-6-11(7-10-16)12(17)18-5-2/h4,11H,1,5-10H2,2-3H3,(H,14,15).
What are the key properties of ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate?
ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(N'-methyl-N-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate is sourced from PubChem (CID 111155592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).