(E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid

C16H23N3O2 — CID 80638020

IUPAC(E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCCC1CN(c2ncc(/C=C/C(=O)O)cc2C)CCN1C
InChIInChI=1S/C16H23N3O2/c1-4-14-11-19(8-7-18(14)3)16-12(2)9-13(10-17-16)5-6-15(20)21/h5-6,9-10,14H,4,7-8,11H2,1-3H3,(H,20,21)/b6-5+
InChIKeyKARHTYYFNFIYIN-AATRIKPKSA-N
MW289.38 g/mol
LogP2.02
Rot. Bonds4

About (E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80638020) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID80638020
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCCC1CN(c2ncc(/C=C/C(=O)O)cc2C)CCN1C
InChIInChI=1S/C16H23N3O2/c1-4-14-11-19(8-7-18(14)3)16-12(2)9-13(10-17-16)5-6-15(20)21/h5-6,9-10,14H,4,7-8,11H2,1-3H3,(H,20,21)/b6-5+
InChIKeyKARHTYYFNFIYIN-AATRIKPKSA-N
XLogP2.02
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.02
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

(E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633319
6-(3-ethyl-4-methylpiperazin-1-yl)-5-methylpyridin-3-amine
CID 63609284
(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80636464
(E)-3-[6-(3,6-dihydro-2H-pyridin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 114411467
(E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 83218927
(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80634012
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-2-ethyl-1-methylpiperazine
CID 107083540
(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633393
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 55247393
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638023
(E)-3-[6-(2-carbamoylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80636784
[5-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-3-pyridinyl]methanol
CID 63633970

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80638020) is (E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is CCC1CN(c2ncc(/C=C/C(=O)O)cc2C)CCN1C.
What is the InChIKey of (E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is KARHTYYFNFIYIN-AATRIKPKSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-14-11-19(8-7-18(14)3)16-12(2)9-13(10-17-16)5-6-15(20)21/h5-6,9-10,14H,4,7-8,11H2,1-3H3,(H,20,21)/b6-5+.
What are the key properties of (E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80638020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).