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

C14H25N3O2 — CID 111156513

IUPACethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate
SMILESC=CC/N=C(\NCC)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C14H25N3O2/c1-4-9-16-14(15-5-2)17-10-7-12(8-11-17)13(18)19-6-3/h4,12H,1,5-11H2,2-3H3,(H,15,16)
InChIKeySVPDVSBYYJPNRY-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.41
Rot. Bonds5

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

ethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate (PubChem CID 111156513) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate
PubChem CID111156513
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nameethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate
SMILESC=CC/N=C(\NCC)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C14H25N3O2/c1-4-9-16-14(15-5-2)17-10-7-12(8-11-17)13(18)19-6-3/h4,12H,1,5-11H2,2-3H3,(H,15,16)
InChIKeySVPDVSBYYJPNRY-UHFFFAOYSA-N
XLogP1.41
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.41
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-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate (CID 111156513) is ethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate is C=CC/N=C(\NCC)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate?
The InChIKey is SVPDVSBYYJPNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-4-9-16-14(15-5-2)17-10-7-12(8-11-17)13(18)19-6-3/h4,12H,1,5-11H2,2-3H3,(H,15,16).
What are the key properties of ethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate?
ethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(N-ethyl-N'-prop-2-enylcarbamimidoyl)piperidine-4-carboxylate is sourced from PubChem (CID 111156513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).