[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C16H22N4O5 — CID 8915474

IUPAC[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(=O)NNC(=O)COC(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C16H22N4O5/c1-10(2)18-16(24)17-8-12-4-6-13(7-5-12)15(23)25-9-14(22)20-19-11(3)21/h4-7,10H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H2,17,18,24)
InChIKeyVUTCEKJQPMRQBE-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.22
Rot. Bonds6

About [2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8915474) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is [2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8915474
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(=O)NNC(=O)COC(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C16H22N4O5/c1-10(2)18-16(24)17-8-12-4-6-13(7-5-12)15(23)25-9-14(22)20-19-11(3)21/h4-7,10H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H2,17,18,24)
InChIKeyVUTCEKJQPMRQBE-UHFFFAOYSA-N
XLogP0.22
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914898
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734851
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210213
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914849
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734839
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914754
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735064
butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 24531028

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8915474) is [2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(=O)NNC(=O)COC(=O)c1ccc(CNC(=O)NC(C)C)cc1.
What is the InChIKey of [2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is VUTCEKJQPMRQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-10(2)18-16(24)17-8-12-4-6-13(7-5-12)15(23)25-9-14(22)20-19-11(3)21/h4-7,10H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H2,17,18,24).
What are the key properties of [2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 350.38 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8915474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).