(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid

C17H23NO3 — CID 39102881

IUPAC(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCC1CCN(CCOc2cccc(/C=C/C(=O)O)c2)CC1
InChIInChI=1S/C17H23NO3/c1-14-7-9-18(10-8-14)11-12-21-16-4-2-3-15(13-16)5-6-17(19)20/h2-6,13-14H,7-12H2,1H3,(H,19,20)/b6-5+
InChIKeyLHVSRCHKWPUWPE-AATRIKPKSA-N
MW289.38 g/mol
LogP2.90
Rot. Bonds6

About (E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 39102881) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID39102881
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCC1CCN(CCOc2cccc(/C=C/C(=O)O)c2)CC1
InChIInChI=1S/C17H23NO3/c1-14-7-9-18(10-8-14)11-12-21-16-4-2-3-15(13-16)5-6-17(19)20/h2-6,13-14H,7-12H2,1H3,(H,19,20)/b6-5+
InChIKeyLHVSRCHKWPUWPE-AATRIKPKSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 78971549
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77052872
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide
CID 159336033
[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253311
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 76908963

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid (CID 39102881) is (E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid is CC1CCN(CCOc2cccc(/C=C/C(=O)O)c2)CC1.
What is the InChIKey of (E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is LHVSRCHKWPUWPE-AATRIKPKSA-N. The full InChI is InChI=1S/C17H23NO3/c1-14-7-9-18(10-8-14)11-12-21-16-4-2-3-15(13-16)5-6-17(19)20/h2-6,13-14H,7-12H2,1H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 39102881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).