[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate

C25H23NO5 — CID 22830846

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-17(24(28)26-16-19-6-4-3-5-7-19)30-25(29)22-10-8-20(9-11-22)21-12-14-23(15-13-21)31-18(2)27/h3-15,17H,16H2,1-2H3,(H,26,28)
InChIKeyCHUBIFCZXSSUTE-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.14
Rot. Bonds7

About [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate

[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 22830846) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID22830846
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-17(24(28)26-16-19-6-4-3-5-7-19)30-25(29)22-10-8-20(9-11-22)21-12-14-23(15-13-21)31-18(2)27/h3-15,17H,16H2,1-2H3,(H,26,28)
InChIKeyCHUBIFCZXSSUTE-UHFFFAOYSA-N
XLogP4.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133546
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194215
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194216
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 7807565
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 30402263
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958469
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676841
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate (CID 22830846) is [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)C(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is CHUBIFCZXSSUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-17(24(28)26-16-19-6-4-3-5-7-19)30-25(29)22-10-8-20(9-11-22)21-12-14-23(15-13-21)31-18(2)27/h3-15,17H,16H2,1-2H3,(H,26,28).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 417.46 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 22830846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).