ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate

C16H22N2O4 — CID 174360988

IUPACethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCN(CC(=O)OC)CC2)c1
InChIInChI=1S/C16H22N2O4/c1-3-22-16(20)13-5-4-6-14(11-13)18-9-7-17(8-10-18)12-15(19)21-2/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyQSVUEMMRTGRNNC-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.16
Rot. Bonds5

About ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate

ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate (PubChem CID 174360988) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate
PubChem CID174360988
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCN(CC(=O)OC)CC2)c1
InChIInChI=1S/C16H22N2O4/c1-3-22-16(20)13-5-4-6-14(11-13)18-9-7-17(8-10-18)12-15(19)21-2/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyQSVUEMMRTGRNNC-UHFFFAOYSA-N
XLogP1.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[3-(furan-3-yl)phenyl]piperazin-1-yl]acetate
CID 174422908
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
CID 22330051
ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate
CID 70200665
diethyl benzene-1,3-dicarboxylate
CID 12491
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
propan-2-yl 2-[4-(3-methoxyphenyl)piperazin-1-yl]acetate
CID 60690618
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8530322
propyl 3-piperazin-1-ylbenzoate
CID 175170803
methyl 2-[4-(2-methylphenyl)piperazin-1-yl]acetate
CID 22200648
2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22741926

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate (CID 174360988) is ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate is CCOC(=O)c1cccc(N2CCN(CC(=O)OC)CC2)c1.
What is the InChIKey of ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate?
The InChIKey is QSVUEMMRTGRNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-22-16(20)13-5-4-6-14(11-13)18-9-7-17(8-10-18)12-15(19)21-2/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate?
ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate has a molecular weight of 306.36 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 174360988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).