ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

C16H26N6O3 — CID 3386985

IUPACethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
SMILESC=CCNc1nc(NC2CCN(C(=O)OCC)CC2)nc(OCC)n1
InChIInChI=1S/C16H26N6O3/c1-4-9-17-13-19-14(21-15(20-13)24-5-2)18-12-7-10-22(11-8-12)16(23)25-6-3/h4,12H,1,5-11H2,2-3H3,(H2,17,18,19,20,21)
InChIKeyZLDWYGGQNPAYEN-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.90
Rot. Bonds8

About ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 3386985) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
PubChem CID3386985
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Nameethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
SMILESC=CCNc1nc(NC2CCN(C(=O)OCC)CC2)nc(OCC)n1
InChIInChI=1S/C16H26N6O3/c1-4-9-17-13-19-14(21-15(20-13)24-5-2)18-12-7-10-22(11-8-12)16(23)25-6-3/h4,12H,1,5-11H2,2-3H3,(H2,17,18,19,20,21)
InChIKeyZLDWYGGQNPAYEN-UHFFFAOYSA-N
XLogP1.90
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (CID 3386985) is ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is C=CCNc1nc(NC2CCN(C(=O)OCC)CC2)nc(OCC)n1.
What is the InChIKey of ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZLDWYGGQNPAYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-4-9-17-13-19-14(21-15(20-13)24-5-2)18-12-7-10-22(11-8-12)16(23)25-6-3/h4,12H,1,5-11H2,2-3H3,(H2,17,18,19,20,21).
What are the key properties of ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3386985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).