[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate

C23H28N6O4 — CID 70457111

IUPAC[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)c3ccc4c(c3)COCO4)CC2)n1
InChIInChI=1S/C23H28N6O4/c1-3-9-24-21-26-22(25-10-4-2)28-23(27-21)29-11-7-18(8-12-29)33-20(30)16-5-6-19-17(13-16)14-31-15-32-19/h3-6,13,18H,1-2,7-12,14-15H2,(H2,24,25,26,27,28)
InChIKeyWHNGOINKSFPGIK-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.76
Rot. Bonds9

About [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate

[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate (PubChem CID 70457111) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate
PubChem CID70457111
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)c3ccc4c(c3)COCO4)CC2)n1
InChIInChI=1S/C23H28N6O4/c1-3-9-24-21-26-22(25-10-4-2)28-23(27-21)29-11-7-18(8-12-29)33-20(30)16-5-6-19-17(13-16)14-31-15-32-19/h3-6,13,18H,1-2,7-12,14-15H2,(H2,24,25,26,27,28)
InChIKeyWHNGOINKSFPGIK-UHFFFAOYSA-N
XLogP2.76
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzoate
CID 1002166
Ethyl 4-{[4-(ethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoate
CID 1087038
[1-[4,6-Bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate
CID 13377435
[1-[4,6-Bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate
CID 56612164
Ethyl 4-{[4,6-bis(piperidin-1-YL)-1,3,5-triazin-2-YL]oxy}benzoate
CID 23607177
Ethyl 4-{[4-(dimethylamino)-6-(piperidin-1-YL)-1,3,5-triazin-2-YL]oxy}benzoate
CID 23607179

Frequently Asked Questions

What is the IUPAC name of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate?
The IUPAC name of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate (CID 70457111) is [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate.
What is the SMILES notation for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate?
The canonical SMILES for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate is C=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)c3ccc4c(c3)COCO4)CC2)n1.
What is the InChIKey of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate?
The InChIKey is WHNGOINKSFPGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-3-9-24-21-26-22(25-10-4-2)28-23(27-21)29-11-7-18(8-12-29)33-20(30)16-5-6-19-17(13-16)14-31-15-32-19/h3-6,13,18H,1-2,7-12,14-15H2,(H2,24,25,26,27,28).
What are the key properties of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate?
[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate has a molecular weight of 452.52 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 4H-1,3-benzodioxine-6-carboxylate is sourced from PubChem (CID 70457111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).