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

C24H36N4O6 — CID 68810276

IUPAC2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCn1c(=O)c(NCCCOc2ccc(OC(C)(C)C(=O)O)cc2)nn(C)c1=O
InChIInChI=1S/C24H36N4O6/c1-5-6-7-8-9-16-28-21(29)20(26-27(4)23(28)32)25-15-10-17-33-18-11-13-19(14-12-18)34-24(2,3)22(30)31/h11-14H,5-10,15-17H2,1-4H3,(H,25,26)(H,30,31)
InChIKeyXDMCRZRRXHCBDD-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.04
Rot. Bonds15

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

2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 68810276) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 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-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic acid
PubChem CID68810276
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Name2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCn1c(=O)c(NCCCOc2ccc(OC(C)(C)C(=O)O)cc2)nn(C)c1=O
InChIInChI=1S/C24H36N4O6/c1-5-6-7-8-9-16-28-21(29)20(26-27(4)23(28)32)25-15-10-17-33-18-11-13-19(14-12-18)34-24(2,3)22(30)31/h11-14H,5-10,15-17H2,1-4H3,(H,25,26)(H,30,31)
InChIKeyXDMCRZRRXHCBDD-UHFFFAOYSA-N
XLogP3.04
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.04
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-methylpentanoic acid
CID 68810702
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-[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-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid
CID 11853594
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-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid
CID 68813452
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-[(2-heptyl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68810807
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-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
CID 59298847
2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid
CID 87584537
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

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-methylpropanoic 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-methylpropanoic acid (CID 68810276) is 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic 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-methylpropanoic 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-methylpropanoic acid is CCCCCCCn1c(=O)c(NCCCOc2ccc(OC(C)(C)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-methylpropanoic acid?
The InChIKey is XDMCRZRRXHCBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-5-6-7-8-9-16-28-21(29)20(26-27(4)23(28)32)25-15-10-17-33-18-11-13-19(14-12-18)34-24(2,3)22(30)31/h11-14H,5-10,15-17H2,1-4H3,(H,25,26)(H,30,31).
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-methylpropanoic acid?
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 476.57 g/mol, XLogP of 3.04, 15 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-methylpropanoic acid is sourced from PubChem (CID 68810276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).