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

C12H22N4O2 — CID 110913734

IUPACethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate
SMILESC=CC/N=C(\N)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H22N4O2/c1-3-7-14-11(13)15-10-5-8-16(9-6-10)12(17)18-4-2/h3,10H,1,4-9H2,2H3,(H3,13,14,15)
InChIKeyIQCBOOSUYTUJLV-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.70
Rot. Bonds4

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

ethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate (PubChem CID 110913734) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate
PubChem CID110913734
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Nameethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate
SMILESC=CC/N=C(\N)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H22N4O2/c1-3-7-14-11(13)15-10-5-8-16(9-6-10)12(17)18-4-2/h3,10H,1,4-9H2,2H3,(H3,13,14,15)
InChIKeyIQCBOOSUYTUJLV-UHFFFAOYSA-N
XLogP0.70
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
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 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate (CID 110913734) is ethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate is C=CC/N=C(\N)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate?
The InChIKey is IQCBOOSUYTUJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-3-7-14-11(13)15-10-5-8-16(9-6-10)12(17)18-4-2/h3,10H,1,4-9H2,2H3,(H3,13,14,15).
What are the key properties of ethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate?
ethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(N'-prop-2-enylcarbamimidoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 110913734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).