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

C21H25N3O2 — CID 31370423

IUPAC(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C21H25N3O2/c1-2-26-20-6-3-18(4-7-20)5-8-21(25)24-15-13-23(14-16-24)17-19-9-11-22-12-10-19/h3-12H,2,13-17H2,1H3/b8-5+
InChIKeyQAYVRFSDSDNWNN-VMPITWQZSA-N
MW351.45 g/mol
LogP2.84
Rot. Bonds6

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

(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 31370423) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID31370423
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C21H25N3O2/c1-2-26-20-6-3-18(4-7-20)5-8-21(25)24-15-13-23(14-16-24)17-19-9-11-22-12-10-19/h3-12H,2,13-17H2,1H3/b8-5+
InChIKeyQAYVRFSDSDNWNN-VMPITWQZSA-N
XLogP2.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31370429
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226718
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788484
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226386
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226660
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 31370423) is (E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QAYVRFSDSDNWNN-VMPITWQZSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-26-20-6-3-18(4-7-20)5-8-21(25)24-15-13-23(14-16-24)17-19-9-11-22-12-10-19/h3-12H,2,13-17H2,1H3/b8-5+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 351.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 31370423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).