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

C27H35N7O3 — CID 117086586

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCCOc2ccccc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C27H35N7O3/c1-3-33(4-2)26-29-25(28-12-17-35-22-8-6-5-7-9-22)30-27(31-26)34-15-13-32(14-16-34)19-21-10-11-23-24(18-21)37-20-36-23/h5-11,18H,3-4,12-17,19-20H2,1-2H3,(H,28,29,30,31)
InChIKeyCEOXOQJYMRGNNA-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.26
Rot. Bonds11

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

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 117086586) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine
PubChem CID117086586
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCCOc2ccccc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C27H35N7O3/c1-3-33(4-2)26-29-25(28-12-17-35-22-8-6-5-7-9-22)30-27(31-26)34-15-13-32(14-16-34)19-21-10-11-23-24(18-21)37-20-36-23/h5-11,18H,3-4,12-17,19-20H2,1-2H3,(H,28,29,30,31)
InChIKeyCEOXOQJYMRGNNA-UHFFFAOYSA-N
XLogP3.26
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine (CID 117086586) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(2-phenoxyethyl)-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-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(NCCOc2ccccc2)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-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CEOXOQJYMRGNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-3-33(4-2)26-29-25(28-12-17-35-22-8-6-5-7-9-22)30-27(31-26)34-15-13-32(14-16-34)19-21-10-11-23-24(18-21)37-20-36-23/h5-11,18H,3-4,12-17,19-20H2,1-2H3,(H,28,29,30,31).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 505.62 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 117086586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).