[4-(methylamino)-4-oxo-1-phenylbutyl] acetate

C13H17NO3 — CID 71678078

IUPAC[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
SMILESCNC(=O)CCC(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(15)17-12(8-9-13(16)14-2)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,16)
InChIKeyBMPJAQXQMSWHLJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.82
Rot. Bonds5

About [4-(methylamino)-4-oxo-1-phenylbutyl] acetate

[4-(methylamino)-4-oxo-1-phenylbutyl] acetate (PubChem CID 71678078) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [4-(methylamino)-4-oxo-1-phenylbutyl] acetate.

Molecular Properties

Compound Name[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
PubChem CID71678078
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
SMILESCNC(=O)CCC(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(15)17-12(8-9-13(16)14-2)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,16)
InChIKeyBMPJAQXQMSWHLJ-UHFFFAOYSA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-4,4-diphenylbutanamide
CID 125470248
[(1S)-1-phenylpentyl] acetate
CID 12651064
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
[3-(methylamino)-3-oxo-1-phenylpropyl] carbamate
CID 175179381
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
[(E)-8-acetyloxy-1,8-diphenyloct-5-enyl] acetate
CID 66559815
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate
CID 101438911
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4-oxo-1-phenylbutyl] acetate?
The IUPAC name of [4-(methylamino)-4-oxo-1-phenylbutyl] acetate (CID 71678078) is [4-(methylamino)-4-oxo-1-phenylbutyl] acetate.
What is the SMILES notation for [4-(methylamino)-4-oxo-1-phenylbutyl] acetate?
The canonical SMILES for [4-(methylamino)-4-oxo-1-phenylbutyl] acetate is CNC(=O)CCC(OC(C)=O)c1ccccc1.
What is the InChIKey of [4-(methylamino)-4-oxo-1-phenylbutyl] acetate?
The InChIKey is BMPJAQXQMSWHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)17-12(8-9-13(16)14-2)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,16).
What are the key properties of [4-(methylamino)-4-oxo-1-phenylbutyl] acetate?
[4-(methylamino)-4-oxo-1-phenylbutyl] acetate has a molecular weight of 235.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxo-1-phenylbutyl] acetate is sourced from PubChem (CID 71678078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).