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

C22H24N2O4 — CID 78501609

IUPACmethyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C22H24N2O4/c1-27-20-5-3-4-19(16-20)23-12-14-24(15-13-23)21(25)11-8-17-6-9-18(10-7-17)22(26)28-2/h3-11,16H,12-15H2,1-2H3
InChIKeyAQUAFZDHFYUJKF-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.84
Rot. Bonds5

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

methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate (PubChem CID 78501609) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
PubChem CID78501609
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C22H24N2O4/c1-27-20-5-3-4-19(16-20)23-12-14-24(15-13-23)21(25)11-8-17-6-9-18(10-7-17)22(26)28-2/h3-11,16H,12-15H2,1-2H3
InChIKeyAQUAFZDHFYUJKF-UHFFFAOYSA-N
XLogP2.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 9371769
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate
CID 163551722
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 108729462
(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
CID 129449640
(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
CID 100844934
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 92922385
(E)-N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 51161508

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate (CID 78501609) is methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1.
What is the InChIKey of methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is AQUAFZDHFYUJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-20-5-3-4-19(16-20)23-12-14-24(15-13-23)21(25)11-8-17-6-9-18(10-7-17)22(26)28-2/h3-11,16H,12-15H2,1-2H3.
What are the key properties of methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 380.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 78501609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).