(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

C23H28N3O3+ — CID 9226385

IUPAC(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C/C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1OC
InChIInChI=1S/C23H27N3O3/c1-3-16-29-21-6-4-19(17-22(21)28-2)5-7-23(27)26-14-12-25(13-15-26)18-20-8-10-24-11-9-20/h3-11,17H,1,12-16,18H2,2H3/p+1/b7-5+
InChIKeyRWJJPWSCIUPKSC-FNORWQNLSA-O
MW394.50 g/mol
LogP1.60
Rot. Bonds8

About (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (PubChem CID 9226385) has the molecular formula C23H28N3O3+ and a molecular weight of 394.50 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
PubChem CID9226385
Molecular FormulaC23H28N3O3+
Molecular Weight394.50 g/mol
Exact Mass394.21
IUPAC Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C/C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1OC
InChIInChI=1S/C23H27N3O3/c1-3-16-29-21-6-4-19(17-22(21)28-2)5-7-23(27)26-14-12-25(13-15-26)18-20-8-10-24-11-9-20/h3-11,17H,1,12-16,18H2,2H3/p+1/b7-5+
InChIKeyRWJJPWSCIUPKSC-FNORWQNLSA-O
XLogP1.60
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226386
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180519
tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 46532921
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one
CID 97435391
(E)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 162351662
1-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779330
(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226079
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181743
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
N-benzyl-1-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 38062485
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 55746686

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (CID 9226385) is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is C=CCOc1ccc(/C=C/C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The InChIKey is RWJJPWSCIUPKSC-FNORWQNLSA-O. The full InChI is InChI=1S/C23H27N3O3/c1-3-16-29-21-6-4-19(17-22(21)28-2)5-7-23(27)26-14-12-25(13-15-26)18-20-8-10-24-11-9-20/h3-11,17H,1,12-16,18H2,2H3/p+1/b7-5+.
What are the key properties of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one has a molecular weight of 394.50 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9226385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).