2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid

C26H40N4O6 — CID 68810702

IUPAC2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid
SMILESCCCCCCCn1c(=O)c(NCCCOc2ccc(OC(C)(CCC)C(=O)O)cc2)nn(C)c1=O
InChIInChI=1S/C26H40N4O6/c1-5-7-8-9-10-18-30-23(31)22(28-29(4)25(30)34)27-17-11-19-35-20-12-14-21(15-13-20)36-26(3,16-6-2)24(32)33/h12-15H,5-11,16-19H2,1-4H3,(H,27,28)(H,32,33)
InChIKeyNPDDAWXEYPGNGN-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.82
Rot. Bonds17

About 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid

2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid (PubChem CID 68810702) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid
PubChem CID68810702
Molecular FormulaC26H40N4O6
Molecular Weight504.63 g/mol
Exact Mass504.29
IUPAC Name2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid
SMILESCCCCCCCn1c(=O)c(NCCCOc2ccc(OC(C)(CCC)C(=O)O)cc2)nn(C)c1=O
InChIInChI=1S/C26H40N4O6/c1-5-7-8-9-10-18-30-23(31)22(28-29(4)25(30)34)27-17-11-19-35-20-12-14-21(15-13-20)36-26(3,16-6-2)24(32)33/h12-15H,5-11,16-19H2,1-4H3,(H,27,28)(H,32,33)
InChIKeyNPDDAWXEYPGNGN-UHFFFAOYSA-N
XLogP3.82
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid
CID 68811779
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68811676
2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid
CID 68820734
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
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-(4-ethylphenoxy)-2-methyloctanoic acid
CID 175308867
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-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate
CID 143286169
2-methyl-2-[3-[2-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]ethyl]phenoxy]propanoic acid
CID 68811103
2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid
CID 68810394
ethane;4-octoxybenzoic acid
CID 144740890

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid?
The IUPAC name of 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid (CID 68810702) is 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid.
What is the SMILES notation for 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid?
The canonical SMILES for 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid is CCCCCCCn1c(=O)c(NCCCOc2ccc(OC(C)(CCC)C(=O)O)cc2)nn(C)c1=O.
What is the InChIKey of 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid?
The InChIKey is NPDDAWXEYPGNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-5-7-8-9-10-18-30-23(31)22(28-29(4)25(30)34)27-17-11-19-35-20-12-14-21(15-13-20)36-26(3,16-6-2)24(32)33/h12-15H,5-11,16-19H2,1-4H3,(H,27,28)(H,32,33).
What are the key properties of 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid?
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid has a molecular weight of 504.63 g/mol, XLogP of 3.82, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid is sourced from PubChem (CID 68810702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).