ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate

C31H50N4O5 — CID 59298839

IUPACethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCn1nc(NCCc2ccc(OC(C)(C)C(=O)OCC)cc2)c(=O)n(CCCCCCC)c1=O
InChIInChI=1S/C31H50N4O5/c1-6-9-11-13-15-23-34-28(36)27(33-35(30(34)38)24-16-14-12-10-7-2)32-22-21-25-17-19-26(20-18-25)40-31(4,5)29(37)39-8-3/h17-20H,6-16,21-24H2,1-5H3,(H,32,33)
InChIKeyFSZUWMUPNWQMHK-UHFFFAOYSA-N
MW558.76 g/mol
LogP5.72
Rot. Bonds20

About ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 59298839) has the molecular formula C31H50N4O5 and a molecular weight of 558.76 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate
PubChem CID59298839
Molecular FormulaC31H50N4O5
Molecular Weight558.76 g/mol
Exact Mass558.38
IUPAC Nameethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCn1nc(NCCc2ccc(OC(C)(C)C(=O)OCC)cc2)c(=O)n(CCCCCCC)c1=O
InChIInChI=1S/C31H50N4O5/c1-6-9-11-13-15-23-34-28(36)27(33-35(30(34)38)24-16-14-12-10-7-2)32-22-21-25-17-19-26(20-18-25)40-31(4,5)29(37)39-8-3/h17-20H,6-16,21-24H2,1-5H3,(H,32,33)
InChIKeyFSZUWMUPNWQMHK-UHFFFAOYSA-N
XLogP5.72
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoate
CID 11853849
ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate
CID 68580991
ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
CID 59298847
ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate
CID 143286169
ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate
CID 11307404
ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate
CID 68580865
ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate
CID 59298844
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic acid
CID 68810276
2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid
CID 11853594
ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
CID 59016024
2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 68809827
2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid
CID 68813452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate (CID 59298839) is ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate is CCCCCCCn1nc(NCCc2ccc(OC(C)(C)C(=O)OCC)cc2)c(=O)n(CCCCCCC)c1=O.
What is the InChIKey of ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is FSZUWMUPNWQMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O5/c1-6-9-11-13-15-23-34-28(36)27(33-35(30(34)38)24-16-14-12-10-7-2)32-22-21-25-17-19-26(20-18-25)40-31(4,5)29(37)39-8-3/h17-20H,6-16,21-24H2,1-5H3,(H,32,33).
What are the key properties of ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 558.76 g/mol, XLogP of 5.72, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59298839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).