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

C17H23NO3 — CID 78971549

IUPAC3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCC1CCN(CCOc2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C17H23NO3/c1-14-8-10-18(11-9-14)12-13-21-16-5-2-15(3-6-16)4-7-17(19)20/h2-7,14H,8-13H2,1H3,(H,19,20)
InChIKeySICDYAKOKXCKIF-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.90
Rot. Bonds6

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

3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 78971549) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID78971549
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCC1CCN(CCOc2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C17H23NO3/c1-14-8-10-18(11-9-14)12-13-21-16-5-2-15(3-6-16)4-7-17(19)20/h2-7,14H,8-13H2,1H3,(H,19,20)
InChIKeySICDYAKOKXCKIF-UHFFFAOYSA-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

(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103537604
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76909708
(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one
CID 24874230
3-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76944821
(E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoic acid
CID 23150322
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123906714
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
methyl (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 89092566
(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 170877328

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid (CID 78971549) is 3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid is CC1CCN(CCOc2ccc(C=CC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is SICDYAKOKXCKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-14-8-10-18(11-9-14)12-13-21-16-5-2-15(3-6-16)4-7-17(19)20/h2-7,14H,8-13H2,1H3,(H,19,20).
What are the key properties of 3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[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 3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78971549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).