6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine

C22H33N7O2 — CID 117082825

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(N(CC)CC)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H33N7O2/c1-4-9-23-20-24-21(28(5-2)6-3)26-22(25-20)29-12-10-27(11-13-29)15-17-7-8-18-19(14-17)31-16-30-18/h7-8,14H,4-6,9-13,15-16H2,1-3H3,(H,23,24,25,26)
InChIKeyYVTTWDWIKALWFX-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.59
Rot. Bonds9

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine (PubChem CID 117082825) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine
PubChem CID117082825
Molecular FormulaC22H33N7O2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(N(CC)CC)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H33N7O2/c1-4-9-23-20-24-21(28(5-2)6-3)26-22(25-20)29-12-10-27(11-13-29)15-17-7-8-18-19(14-17)31-16-30-18/h7-8,14H,4-6,9-13,15-16H2,1-3H3,(H,23,24,25,26)
InChIKeyYVTTWDWIKALWFX-UHFFFAOYSA-N
XLogP2.59
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine (CID 117082825) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine is CCCNc1nc(N(CC)CC)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine?
The InChIKey is YVTTWDWIKALWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2/c1-4-9-23-20-24-21(28(5-2)6-3)26-22(25-20)29-12-10-27(11-13-29)15-17-7-8-18-19(14-17)31-16-30-18/h7-8,14H,4-6,9-13,15-16H2,1-3H3,(H,23,24,25,26).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine has a molecular weight of 427.55 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-propyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 117082825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).