methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate

C17H22N2O3 — CID 102603155

IUPACmethyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
SMILESCCN1CCN(C(=O)C=Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C17H22N2O3/c1-3-18-10-12-19(13-11-18)16(20)9-6-14-4-7-15(8-5-14)17(21)22-2/h4-9H,3,10-13H2,1-2H3
InChIKeyTZJFECZUUXTPOR-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.65
Rot. Bonds4

About methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate

methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 102603155) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID102603155
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
SMILESCCN1CCN(C(=O)C=Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C17H22N2O3/c1-3-18-10-12-19(13-11-18)16(20)9-6-14-4-7-15(8-5-14)17(21)22-2/h4-9H,3,10-13H2,1-2H3
InChIKeyTZJFECZUUXTPOR-UHFFFAOYSA-N
XLogP1.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.65
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

methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 92922385
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 78501609
methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 108729462
methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate
CID 163551722
(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 89134605
(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
CID 95341212

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate (CID 102603155) is methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate is CCN1CCN(C(=O)C=Cc2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is TZJFECZUUXTPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-18-10-12-19(13-11-18)16(20)9-6-14-4-7-15(8-5-14)17(21)22-2/h4-9H,3,10-13H2,1-2H3.
What are the key properties of methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 302.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 102603155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).