(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one

C21H30N2O2 — CID 55774520

IUPAC(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C21H30N2O2/c1-2-17-25-20-10-7-18(8-11-20)9-12-21(24)23-15-13-22(14-16-23)19-5-3-4-6-19/h7-12,19H,2-6,13-17H2,1H3/b12-9+
InChIKeyQLTRAGISVFBLKH-FMIVXFBMSA-N
MW342.48 g/mol
LogP3.58
Rot. Bonds6

About (E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one

(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 55774520) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
PubChem CID55774520
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C21H30N2O2/c1-2-17-25-20-10-7-18(8-11-20)9-12-21(24)23-15-13-22(14-16-23)19-5-3-4-6-19/h7-12,19H,2-6,13-17H2,1H3/b12-9+
InChIKeyQLTRAGISVFBLKH-FMIVXFBMSA-N
XLogP3.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-aminopiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 82365942
(E)-1-(4-propan-2-ylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774798
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054
(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)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 84561806
(E)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 56548069
1-(4-cyclohexylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 69022770
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 72691737
[1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate
CID 161417093

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one (CID 55774520) is (E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one is CCCOc1ccc(/C=C/C(=O)N2CCN(C3CCCC3)CC2)cc1.
What is the InChIKey of (E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one?
The InChIKey is QLTRAGISVFBLKH-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-2-17-25-20-10-7-18(8-11-20)9-12-21(24)23-15-13-22(14-16-23)19-5-3-4-6-19/h7-12,19H,2-6,13-17H2,1H3/b12-9+.
What are the key properties of (E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one?
(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 342.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 55774520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).