[2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate

C18H22ClN3O5 — CID 9062894

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
SMILESCC(=O)N1CCN(C(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22ClN3O5/c1-13(23)21-7-9-22(10-8-21)17(25)5-6-18(26)27-12-16(24)20-15-4-2-3-14(19)11-15/h2-4,11H,5-10,12H2,1H3,(H,20,24)
InChIKeyNXQSXISOHLWNJI-UHFFFAOYSA-N
MW395.84 g/mol
LogP1.29
Rot. Bonds6

About [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate

[2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 9062894) has the molecular formula C18H22ClN3O5 and a molecular weight of 395.84 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
PubChem CID9062894
Molecular FormulaC18H22ClN3O5
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
SMILESCC(=O)N1CCN(C(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22ClN3O5/c1-13(23)21-7-9-22(10-8-21)17(25)5-6-18(26)27-12-16(24)20-15-4-2-3-14(19)11-15/h2-4,11H,5-10,12H2,1H3,(H,20,24)
InChIKeyNXQSXISOHLWNJI-UHFFFAOYSA-N
XLogP1.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
CID 9063151
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
CID 9062972
1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9376723
[2-(3-chloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2386731
N-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944416
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148
methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate
CID 154873717
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346
[2-(3-chloroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528048
3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
CID 108952689
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate (CID 9062894) is [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate is CC(=O)N1CCN(C(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is NXQSXISOHLWNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O5/c1-13(23)21-7-9-22(10-8-21)17(25)5-6-18(26)27-12-16(24)20-15-4-2-3-14(19)11-15/h2-4,11H,5-10,12H2,1H3,(H,20,24).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
[2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 395.84 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 9062894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).