[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C21H23N3O6 — CID 8646896

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23N3O6/c1-21(2,3)30-20(28)22-16-11-9-15(10-12-16)19(27)29-13-17(25)23-24-18(26)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,28)(H,23,25)(H,24,26)
InChIKeyRKEPBSRMBGPNDF-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.65
Rot. Bonds5

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8646896) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8646896
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23N3O6/c1-21(2,3)30-20(28)22-16-11-9-15(10-12-16)19(27)29-13-17(25)23-24-18(26)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,28)(H,23,25)(H,24,26)
InChIKeyRKEPBSRMBGPNDF-UHFFFAOYSA-N
XLogP2.65
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylbenzoate
CID 2506262
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646638
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646798
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803985
tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate
CID 9379254
(2-benzamido-2-oxoethyl) 4-acetamidobenzoate
CID 7949820
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646997
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetamidobenzoate
CID 7949789
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646803
(2-oxo-2-thiophen-2-ylethyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646710

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8646896) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1ccc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is RKEPBSRMBGPNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-21(2,3)30-20(28)22-16-11-9-15(10-12-16)19(27)29-13-17(25)23-24-18(26)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,28)(H,23,25)(H,24,26).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 413.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8646896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).