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

C22H26N6O4 — CID 13377435

IUPAC[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H26N6O4/c1-3-9-23-20-25-21(24-10-4-2)27-22(26-20)28-11-7-16(8-12-28)32-19(29)15-5-6-17-18(13-15)31-14-30-17/h3-6,13,16H,1-2,7-12,14H2,(H2,23,24,25,26,27)
InChIKeyYRYJNFCKTOHXPK-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.62
Rot. Bonds9

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

[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 13377435) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID13377435
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H26N6O4/c1-3-9-23-20-25-21(24-10-4-2)27-22(26-20)28-11-7-16(8-12-28)32-19(29)15-5-6-17-18(13-15)31-14-30-17/h3-6,13,16H,1-2,7-12,14H2,(H2,23,24,25,26,27)
InChIKeyYRYJNFCKTOHXPK-UHFFFAOYSA-N
XLogP2.62
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate (CID 13377435) is [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate is C=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)c3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is YRYJNFCKTOHXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-3-9-23-20-25-21(24-10-4-2)27-22(26-20)28-11-7-16(8-12-28)32-19(29)15-5-6-17-18(13-15)31-14-30-17/h3-6,13,16H,1-2,7-12,14H2,(H2,23,24,25,26,27).
What are the key properties of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate?
[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 2.62, 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] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 13377435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).