[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate

C24H30N2O4 — CID 8842541

IUPAC[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C24H30N2O4/c1-4-16-29-21-10-8-20(9-11-21)24(28)30-17-23(27)26-14-12-25(13-15-26)22-7-5-6-18(2)19(22)3/h5-11H,4,12-17H2,1-3H3
InChIKeyZEKHGLKUBBMSOE-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.60
Rot. Bonds7

About [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate

[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate (PubChem CID 8842541) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate
PubChem CID8842541
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C24H30N2O4/c1-4-16-29-21-10-8-20(9-11-21)24(28)30-17-23(27)26-14-12-25(13-15-26)22-7-5-6-18(2)19(22)3/h5-11H,4,12-17H2,1-3H3
InChIKeyZEKHGLKUBBMSOE-UHFFFAOYSA-N
XLogP3.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 112791473
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8842529
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate
CID 55476248
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one
CID 2509747
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 79463430
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 17310271
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone
CID 28633427
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate?
The IUPAC name of [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate (CID 8842541) is [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate.
What is the SMILES notation for [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate?
The canonical SMILES for [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1.
What is the InChIKey of [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate?
The InChIKey is ZEKHGLKUBBMSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-4-16-29-21-10-8-20(9-11-21)24(28)30-17-23(27)26-14-12-25(13-15-26)22-7-5-6-18(2)19(22)3/h5-11H,4,12-17H2,1-3H3.
What are the key properties of [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate?
[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate has a molecular weight of 410.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate is sourced from PubChem (CID 8842541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).