[methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate

C19H21N3O5 — CID 56985373

IUPAC[methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate
SMILESCN(CC(=O)NCc1ccncc1)C(=O)OOC(=O)CCc1ccccc1
InChIInChI=1S/C19H21N3O5/c1-22(14-17(23)21-13-16-9-11-20-12-10-16)19(25)27-26-18(24)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13-14H2,1H3,(H,21,23)
InChIKeyQNIFKMIKXCFVFF-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.86
Rot. Bonds7

About [methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate

[methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate (PubChem CID 56985373) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate.

Molecular Properties

Compound Name[methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate
PubChem CID56985373
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate
SMILESCN(CC(=O)NCc1ccncc1)C(=O)OOC(=O)CCc1ccccc1
InChIInChI=1S/C19H21N3O5/c1-22(14-17(23)21-13-16-9-11-20-12-10-16)19(25)27-26-18(24)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13-14H2,1H3,(H,21,23)
InChIKeyQNIFKMIKXCFVFF-UHFFFAOYSA-N
XLogP1.86
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid
CID 57097020
[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate
CID 57072344
2-[methylsulfonyl(2-phenylethyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 963773
N-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]naphthalene-2-carboxamide
CID 162670116
N'-benzyl-N'-methyl-N-(pyridin-4-ylmethyl)propanediamide
CID 108946043
2-[methyl(pyridin-4-ylmethylcarbamoyl)amino]acetic acid
CID 43135912
2-[acetyl(1-phenylethyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113161978
methyl 3-pyridin-4-ylpropanoate
CID 3704115
4-N-benzyl-4-N-methyl-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047086
methyl 2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetate
CID 112729455
2,2-dimethyl-N-(2-phenylethyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963643
2-(benzylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 108996378

Frequently Asked Questions

What is the IUPAC name of [methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate?
The IUPAC name of [methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate (CID 56985373) is [methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate.
What is the SMILES notation for [methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate?
The canonical SMILES for [methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate is CN(CC(=O)NCc1ccncc1)C(=O)OOC(=O)CCc1ccccc1.
What is the InChIKey of [methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate?
The InChIKey is QNIFKMIKXCFVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-22(14-17(23)21-13-16-9-11-20-12-10-16)19(25)27-26-18(24)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13-14H2,1H3,(H,21,23).
What are the key properties of [methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate?
[methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate has a molecular weight of 371.39 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate is sourced from PubChem (CID 56985373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).