(E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate

C17H23NO3 — CID 39102880

IUPAC(E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate
SMILESCC1CC[NH+](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
LogP0.14
Rot. Bonds6

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

(E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate (PubChem CID 39102880) 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-ium-1-yl)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate
PubChem CID39102880
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate
SMILESCC1CC[NH+](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
XLogP0.14
TPSA53.80 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 ≤ 50.14
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

4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium
CID 7379553
(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42229566
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42300555
4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 7394169
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77052872
(Z)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 7567628
(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 6930859

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate (CID 39102880) is (E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate is CC1CC[NH+](CCOc2cccc(/C=C/C(=O)[O-])c2)CC1.
What is the InChIKey of (E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate?
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-ium-1-yl)ethoxy]phenyl]prop-2-enoate?
(E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate has a molecular weight of 289.38 g/mol, XLogP of 0.14, 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-ium-1-yl)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 39102880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).