2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid

C18H22N2O3 — CID 138004182

IUPAC2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid
SMILESCc1ccc(CN(C)Cc2ccc(OCC(=O)O)cc2)c(C)n1
InChIInChI=1S/C18H22N2O3/c1-13-4-7-16(14(2)19-13)11-20(3)10-15-5-8-17(9-6-15)23-12-18(21)22/h4-9H,10-12H2,1-3H3,(H,21,22)
InChIKeyRVFXLFPFLKKKOB-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.79
Rot. Bonds7

About 2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid

2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid (PubChem CID 138004182) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid
PubChem CID138004182
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid
SMILESCc1ccc(CN(C)Cc2ccc(OCC(=O)O)cc2)c(C)n1
InChIInChI=1S/C18H22N2O3/c1-13-4-7-16(14(2)19-13)11-20(3)10-15-5-8-17(9-6-15)23-12-18(21)22/h4-9H,10-12H2,1-3H3,(H,21,22)
InChIKeyRVFXLFPFLKKKOB-UHFFFAOYSA-N
XLogP2.79
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid
CID 77079828
2-[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]acetic acid
CID 122561799
2-[(2,6-dimethyl-3-pyridinyl)oxy]acetic acid
CID 91618796
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid
CID 65068126
2-[4-[[methyl(naphthalene-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 138043891
(2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid
CID 99959910
2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid
CID 120538094
2-[4-[[2-aminoethyl(methyl)amino]methyl]phenoxy]acetamide
CID 62682748
2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid
CID 82039436
ethane;2-(4-sulfanylphenoxy)acetic acid
CID 69456856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid (CID 138004182) is 2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid is Cc1ccc(CN(C)Cc2ccc(OCC(=O)O)cc2)c(C)n1.
What is the InChIKey of 2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is RVFXLFPFLKKKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13-4-7-16(14(2)19-13)11-20(3)10-15-5-8-17(9-6-15)23-12-18(21)22/h4-9H,10-12H2,1-3H3,(H,21,22).
What are the key properties of 2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid?
2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 314.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 138004182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).