2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid

C25H35N5O5 — CID 142682919

IUPAC2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C25H35N5O5/c1-25(2,21(31)32)35-20-11-9-19(10-12-20)33-17-18-34-24-27-22(29-13-5-3-6-14-29)26-23(28-24)30-15-7-4-8-16-30/h9-12H,3-8,13-18H2,1-2H3,(H,31,32)
InChIKeyWLKLMAWMJFULEC-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.55
Rot. Bonds10

About 2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682919) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID142682919
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Name2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C25H35N5O5/c1-25(2,21(31)32)35-20-11-9-19(10-12-20)33-17-18-34-24-27-22(29-13-5-3-6-14-29)26-23(28-24)30-15-7-4-8-16-30/h9-12H,3-8,13-18H2,1-2H3,(H,31,32)
InChIKeyWLKLMAWMJFULEC-UHFFFAOYSA-N
XLogP3.55
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.55
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

2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
CID 142682922
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
CID 22041503
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 121090175
2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetate
CID 7407750
2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
CID 142682936
2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid
CID 11169347
2-methyl-2-[4-(3-phenoxypropanoyl)phenoxy]propanoic acid
CID 54413560
2-(4-chlorophenoxy)-2-methyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 91966529
CID 131878857
CID 131878857
2-[4-[[2-(4-methoxyphenoxy)ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806396
2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid
CID 125434955

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682919) is 2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCOc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is WLKLMAWMJFULEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-25(2,21(31)32)35-20-11-9-19(10-12-20)33-17-18-34-24-27-22(29-13-5-3-6-14-29)26-23(28-24)30-15-7-4-8-16-30/h9-12H,3-8,13-18H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 485.59 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).