2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid

C16H22N2O3 — CID 9012496

IUPAC2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid
SMILESC[C@@H]1CCC[C@H](C)N1/N=C\c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-12-4-3-5-13(2)18(12)17-10-14-6-8-15(9-7-14)21-11-16(19)20/h6-10,12-13H,3-5,11H2,1-2H3,(H,19,20)/b17-10-/t12-,13+
InChIKeyAOOMOSZRVFKKPJ-CTZPAZJCSA-N
MW290.36 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid

2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 9012496) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid
PubChem CID9012496
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid
SMILESC[C@@H]1CCC[C@H](C)N1/N=C\c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-12-4-3-5-13(2)18(12)17-10-14-6-8-15(9-7-14)21-11-16(19)20/h6-10,12-13H,3-5,11H2,1-2H3,(H,19,20)/b17-10-/t12-,13+
InChIKeyAOOMOSZRVFKKPJ-CTZPAZJCSA-N
XLogP2.75
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid
CID 7714998
N-(2,6-dimethylpiperidin-1-yl)-1-pyridin-4-ylmethanimine
CID 3257538
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
2-[4-[(Z)-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]acetic acid
CID 124763312
2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 9012679
2-[4-[(Z)-[[(1R,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 40932753
2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 98078960
[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 9012674
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenol
CID 135692372
2-(4-methoxyphenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 4541588
2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid
CID 70058086

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid (CID 9012496) is 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid is C[C@@H]1CCC[C@H](C)N1/N=C\c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid?
The InChIKey is AOOMOSZRVFKKPJ-CTZPAZJCSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-4-3-5-13(2)18(12)17-10-14-6-8-15(9-7-14)21-11-16(19)20/h6-10,12-13H,3-5,11H2,1-2H3,(H,19,20)/b17-10-/t12-,13+.
What are the key properties of 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid?
2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 9012496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).