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

C22H24N2O3 — CID 26535461

IUPACmethyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N2O3/c1-27-22(26)20-10-7-18(8-11-20)9-12-21(25)24-15-13-23(14-16-24)17-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3/b12-9+
InChIKeyFILQOVFUKDCTKI-FMIVXFBMSA-N
MW364.45 g/mol
LogP2.83
Rot. Bonds5

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

methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 26535461) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID26535461
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Namemethyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N2O3/c1-27-22(26)20-10-7-18(8-11-20)9-12-21(25)24-15-13-23(14-16-24)17-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3/b12-9+
InChIKeyFILQOVFUKDCTKI-FMIVXFBMSA-N
XLogP2.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.83
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-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 141229851
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55559804
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate (CID 26535461) is methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is FILQOVFUKDCTKI-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-27-22(26)20-10-7-18(8-11-20)9-12-21(25)24-15-13-23(14-16-24)17-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3/b12-9+.
What are the key properties of methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 364.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 26535461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).