[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate

C22H31N3O5 — CID 9062972

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C22H31N3O5/c1-4-17-7-6-8-18(5-2)22(17)23-19(27)15-30-21(29)10-9-20(28)25-13-11-24(12-14-25)16(3)26/h6-8H,4-5,9-15H2,1-3H3,(H,23,27)
InChIKeyHGYNXYNTADHRJH-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.76
Rot. Bonds8

About [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate

[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 9062972) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
PubChem CID9062972
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C22H31N3O5/c1-4-17-7-6-8-18(5-2)22(17)23-19(27)15-30-21(29)10-9-20(28)25-13-11-24(12-14-25)16(3)26/h6-8H,4-5,9-15H2,1-3H3,(H,23,27)
InChIKeyHGYNXYNTADHRJH-UHFFFAOYSA-N
XLogP1.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
CID 9062894
[2-(2,6-diethylanilino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 35990278
[2-(2,6-diethylanilino)-2-oxoethyl] 5-anilino-5-oxopentanoate
CID 17258700
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829270
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
CID 9063151
4-(4-acetylpiperazin-1-yl)-N-(2-ethylphenyl)-4-oxobutanamide
CID 7603287
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983325
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727908
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 1191215
N-(2,6-diethylphenyl)-4-oxopentanamide
CID 65419318
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556336
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate (CID 9062972) is [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate is CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is HGYNXYNTADHRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-4-17-7-6-8-18(5-2)22(17)23-19(27)15-30-21(29)10-9-20(28)25-13-11-24(12-14-25)16(3)26/h6-8H,4-5,9-15H2,1-3H3,(H,23,27).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 417.51 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 9062972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).