[2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate

C26H28N4O8 — CID 24687659

IUPAC[2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)c3cccc(NC(C)=O)c3)CC2)c1
InChIInChI=1S/C26H28N4O8/c1-17(31)27-21-7-3-5-19(13-21)25(35)37-15-23(33)29-9-11-30(12-10-29)24(34)16-38-26(36)20-6-4-8-22(14-20)28-18(2)32/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyLHHWJOYQZZYLPT-UHFFFAOYSA-N
MW524.53 g/mol
LogP1.29
Rot. Bonds8

About [2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate

[2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 24687659) has the molecular formula C26H28N4O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is [2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID24687659
Molecular FormulaC26H28N4O8
Molecular Weight524.53 g/mol
Exact Mass524.19
IUPAC Name[2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)c3cccc(NC(C)=O)c3)CC2)c1
InChIInChI=1S/C26H28N4O8/c1-17(31)27-21-7-3-5-19(13-21)25(35)37-15-23(33)29-9-11-30(12-10-29)24(34)16-38-26(36)20-6-4-8-22(14-20)28-18(2)32/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyLHHWJOYQZZYLPT-UHFFFAOYSA-N
XLogP1.29
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
Methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1475138
2-[Methyl(phenyl)amino]-2-oxoethyl 2-methylbenzoate
CID 2336314
[2-oxo-2-(2-phenylethylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2358098
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2371360
[2-(N-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2380174
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2388958
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2391569
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2417566
[2-(Methylamino)-2-oxoethyl] 2-anilinobenzoate
CID 2420011
[2-[Methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2431002
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate (CID 24687659) is [2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)c3cccc(NC(C)=O)c3)CC2)c1.
What is the InChIKey of [2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is LHHWJOYQZZYLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O8/c1-17(31)27-21-7-3-5-19(13-21)25(35)37-15-23(33)29-9-11-30(12-10-29)24(34)16-38-26(36)20-6-4-8-22(14-20)28-18(2)32/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of [2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate?
[2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 524.53 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(3-acetamidobenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 24687659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).