[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate

C22H26N2O5 — CID 57072344

IUPAC[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate
SMILESCN(CCc1ccccc1)C(=O)CN(C)C(=O)OOC(=O)CCc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-23(16-15-19-11-7-4-8-12-19)20(25)17-24(2)22(27)29-28-21(26)14-13-18-9-5-3-6-10-18/h3-12H,13-17H2,1-2H3
InChIKeyZQWCDVQEICZTNO-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.85
Rot. Bonds8

About [methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate

[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate (PubChem CID 57072344) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate.

Molecular Properties

Compound Name[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate
PubChem CID57072344
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate
SMILESCN(CCc1ccccc1)C(=O)CN(C)C(=O)OOC(=O)CCc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-23(16-15-19-11-7-4-8-12-19)20(25)17-24(2)22(27)29-28-21(26)14-13-18-9-5-3-6-10-18/h3-12H,13-17H2,1-2H3
InChIKeyZQWCDVQEICZTNO-UHFFFAOYSA-N
XLogP2.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid
CID 22845543
[methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate
CID 56985373
[methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate
CID 23166538
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
propan-2-yl 3-phenylpropaneperoxoate
CID 150450649
[methyl-(3-morpholin-4-yl-3-oxopropyl)carbamoyl] 3-phenylpropaneperoxoate
CID 57083909
4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
CID 142214555
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
[methyl-[3-(morpholin-4-ylamino)-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate
CID 57067194
ethyl 3-[4-[methyl(2-phenylethyl)amino]phenyl]propanoate
CID 59859894
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780

Frequently Asked Questions

What is the IUPAC name of [methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate?
The IUPAC name of [methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate (CID 57072344) is [methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate.
What is the SMILES notation for [methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate?
The canonical SMILES for [methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate is CN(CCc1ccccc1)C(=O)CN(C)C(=O)OOC(=O)CCc1ccccc1.
What is the InChIKey of [methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate?
The InChIKey is ZQWCDVQEICZTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-23(16-15-19-11-7-4-8-12-19)20(25)17-24(2)22(27)29-28-21(26)14-13-18-9-5-3-6-10-18/h3-12H,13-17H2,1-2H3.
What are the key properties of [methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate?
[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate has a molecular weight of 398.46 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate is sourced from PubChem (CID 57072344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).