(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid

C14H19N3O2 — CID 80632941

IUPAC(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCCN1CCN(c2ccc(/C=C/C(=O)O)cn2)CC1
InChIInChI=1S/C14H19N3O2/c1-2-16-7-9-17(10-8-16)13-5-3-12(11-15-13)4-6-14(18)19/h3-6,11H,2,7-10H2,1H3,(H,18,19)/b6-4+
InChIKeyAHEYBQOAKYFDHK-GQCTYLIASA-N
MW261.32 g/mol
LogP1.32
Rot. Bonds4

About (E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80632941) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID80632941
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCCN1CCN(c2ccc(/C=C/C(=O)O)cn2)CC1
InChIInChI=1S/C14H19N3O2/c1-2-16-7-9-17(10-8-16)13-5-3-12(11-15-13)4-6-14(18)19/h3-6,11H,2,7-10H2,1H3,(H,18,19)/b6-4+
InChIKeyAHEYBQOAKYFDHK-GQCTYLIASA-N
XLogP1.32
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enoic acid
CID 69116911
(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80637473
6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid;hydrochloride
CID 154881659
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 80632883
(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633917
(E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid
CID 80634016
(Z)-3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enamide
CID 170876950
(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 10681065
(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633925
1-(5-tert-butyl-2-pyridinyl)-4-ethylpiperazine
CID 59019183
1-ethyl-4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]piperazine
CID 155403164
4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid
CID 22502855

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 80632941) is (E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid is CCN1CCN(c2ccc(/C=C/C(=O)O)cn2)CC1.
What is the InChIKey of (E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is AHEYBQOAKYFDHK-GQCTYLIASA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-16-7-9-17(10-8-16)13-5-3-12(11-15-13)4-6-14(18)19/h3-6,11H,2,7-10H2,1H3,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80632941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).