methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate

C23H27N3O3 — CID 109004587

IUPACmethyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H27N3O3/c1-29-23(28)20-11-5-6-12-21(20)24-18-22(27)26-16-14-25(15-17-26)13-7-10-19-8-3-2-4-9-19/h2-12,24H,13-18H2,1H3/b10-7+
InChIKeyXHDVBONYTWPVRK-JXMROGBWSA-N
MW393.49 g/mol
LogP2.74
Rot. Bonds7

About methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate

methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate (PubChem CID 109004587) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate
PubChem CID109004587
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Namemethyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H27N3O3/c1-29-23(28)20-11-5-6-12-21(20)24-18-22(27)26-16-14-25(15-17-26)13-7-10-19-8-3-2-4-9-19/h2-12,24H,13-18H2,1H3/b10-7+
InChIKeyXHDVBONYTWPVRK-JXMROGBWSA-N
XLogP2.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate with MolForge

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Related Compounds

2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 109004538
2-(2-ethoxyanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 109004575
2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzonitrile
CID 109004597
methyl 2-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 37471919
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]propane-1-sulfonamide
CID 112994586
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
3,5-dimethoxy-N-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]benzamide
CID 2999114
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
N-(2-ethylphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 108950759
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate (CID 109004587) is methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate is COC(=O)c1ccccc1NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate?
The InChIKey is XHDVBONYTWPVRK-JXMROGBWSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-29-23(28)20-11-5-6-12-21(20)24-18-22(27)26-16-14-25(15-17-26)13-7-10-19-8-3-2-4-9-19/h2-12,24H,13-18H2,1H3/b10-7+.
What are the key properties of methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate?
methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate has a molecular weight of 393.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate is sourced from PubChem (CID 109004587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).