ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate

C18H24N2O3 — CID 66793118

IUPACethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate
SMILESC=C(C)c1cc(C)ccc1N1CCN(C(=O)C(=O)OCC)CC1
InChIInChI=1S/C18H24N2O3/c1-5-23-18(22)17(21)20-10-8-19(9-11-20)16-7-6-14(4)12-15(16)13(2)3/h6-7,12H,2,5,8-11H2,1,3-4H3
InChIKeyZUGPKFLREBVUCB-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.24
Rot. Bonds3

About ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate (PubChem CID 66793118) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate
PubChem CID66793118
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate
SMILESC=C(C)c1cc(C)ccc1N1CCN(C(=O)C(=O)OCC)CC1
InChIInChI=1S/C18H24N2O3/c1-5-23-18(22)17(21)20-10-8-19(9-11-20)16-7-6-14(4)12-15(16)13(2)3/h6-7,12H,2,5,8-11H2,1,3-4H3
InChIKeyZUGPKFLREBVUCB-UHFFFAOYSA-N
XLogP2.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-2-prop-1-en-2-ylphenyl)pyrrolidine
CID 145007823
2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 66793074
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509
ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate
CID 66751254
1-methyl-4-(4-methyl-2-prop-1-en-2-ylphenyl)-1,4-diazepane
CID 134507640
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113079456
ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
CID 62075004
1-(5-methyl-2-piperidin-1-ylphenyl)ethanone
CID 117309750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate (CID 66793118) is ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate is C=C(C)c1cc(C)ccc1N1CCN(C(=O)C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate?
The InChIKey is ZUGPKFLREBVUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-5-23-18(22)17(21)20-10-8-19(9-11-20)16-7-6-14(4)12-15(16)13(2)3/h6-7,12H,2,5,8-11H2,1,3-4H3.
What are the key properties of ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate has a molecular weight of 316.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 66793118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).