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

C16H20N2O3 — CID 76857450

IUPACmethyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H20N2O3/c1-17-9-11-18(12-10-17)15(19)8-5-13-3-6-14(7-4-13)16(20)21-2/h3-8H,9-12H2,1-2H3
InChIKeyUCUSMYIPZGSVDL-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.26
Rot. Bonds3

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

methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 76857450) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID76857450
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H20N2O3/c1-17-9-11-18(12-10-17)15(19)8-5-13-3-6-14(7-4-13)16(20)21-2/h3-8H,9-12H2,1-2H3
InChIKeyUCUSMYIPZGSVDL-UHFFFAOYSA-N
XLogP1.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.26
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-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 92922385
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
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
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 78839205
methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
CID 95341212
(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 67083971
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate (CID 76857450) is methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is UCUSMYIPZGSVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17-9-11-18(12-10-17)15(19)8-5-13-3-6-14(7-4-13)16(20)21-2/h3-8H,9-12H2,1-2H3.
What are the key properties of methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 288.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 76857450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).