4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate

C17H21N2O5- — CID 2050274

IUPAC4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCc1ccccc1OCC(=O)N1CCN(C(=O)CCC(=O)[O-])CC1
InChIInChI=1S/C17H22N2O5/c1-13-4-2-3-5-14(13)24-12-16(21)19-10-8-18(9-11-19)15(20)6-7-17(22)23/h2-5H,6-12H2,1H3,(H,22,23)/p-1
InChIKeyIVCUWKSUYIEQLV-UHFFFAOYSA-M
MW333.36 g/mol
LogP-0.43
Rot. Bonds6

About 4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate

4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 2050274) has the molecular formula C17H21N2O5- and a molecular weight of 333.36 g/mol. Its IUPAC name is 4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID2050274
Molecular FormulaC17H21N2O5-
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCc1ccccc1OCC(=O)N1CCN(C(=O)CCC(=O)[O-])CC1
InChIInChI=1S/C17H22N2O5/c1-13-4-2-3-5-14(13)24-12-16(21)19-10-8-18(9-11-19)15(20)6-7-17(22)23/h2-5H,6-12H2,1H3,(H,22,23)/p-1
InChIKeyIVCUWKSUYIEQLV-UHFFFAOYSA-M
XLogP-0.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633
N,N-diethyl-4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 110366149
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
2-(2-methylphenoxy)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297256
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002
4-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-yl]-4-oxobutanoate
CID 2050458

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of 4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate (CID 2050274) is 4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for 4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate is Cc1ccccc1OCC(=O)N1CCN(C(=O)CCC(=O)[O-])CC1.
What is the InChIKey of 4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is IVCUWKSUYIEQLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N2O5/c1-13-4-2-3-5-14(13)24-12-16(21)19-10-8-18(9-11-19)15(20)6-7-17(22)23/h2-5H,6-12H2,1H3,(H,22,23)/p-1.
What are the key properties of 4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate?
4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 333.36 g/mol, XLogP of -0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 2050274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).