methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate

C16H20N2O3 — CID 851905

IUPACmethyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C16H20N2O3/c1-13-5-3-4-6-14(13)17-9-11-18(12-10-17)15(19)7-8-16(20)21-2/h3-8H,9-12H2,1-2H3/b8-7+
InChIKeyNOIVINMTTBTFGA-BQYQJAHWSA-N
MW288.35 g/mol
LogP1.37
Rot. Bonds3

About methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate

methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 851905) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate
PubChem CID851905
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C16H20N2O3/c1-13-5-3-4-6-14(13)17-9-11-18(12-10-17)15(19)7-8-16(20)21-2/h3-8H,9-12H2,1-2H3/b8-7+
InChIKeyNOIVINMTTBTFGA-BQYQJAHWSA-N
XLogP1.37
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 ≤ 51.37
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

(Z)-1-[4-(2-methylphenyl)piperazin-1-yl]but-2-en-1-one
CID 97305216
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9153861
methyl (E)-4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 851909
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 146076860
methyl 2-[4-(2-methylphenyl)piperazin-1-yl]acetate
CID 22200648
N-(4-methoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 30938006
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
N-(methylcarbamoyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 3066930
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9152183
methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111065

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate (CID 851905) is methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1CCN(c2ccccc2C)CC1.
What is the InChIKey of methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate?
The InChIKey is NOIVINMTTBTFGA-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-13-5-3-4-6-14(13)17-9-11-18(12-10-17)15(19)7-8-16(20)21-2/h3-8H,9-12H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate?
methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 288.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 851905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).