[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate

C20H20N2O4 — CID 55420830

IUPAC[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESCOc1ccc(CCNC(=O)C(C)OC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H20N2O4/c1-14(26-20(24)17-5-3-4-16(12-17)13-21)19(23)22-11-10-15-6-8-18(25-2)9-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,22,23)
InChIKeyCOSMAHHVYQGDFM-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.47
Rot. Bonds7

About [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate

[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate (PubChem CID 55420830) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate.

Molecular Properties

Compound Name[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate
PubChem CID55420830
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESCOc1ccc(CCNC(=O)C(C)OC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H20N2O4/c1-14(26-20(24)17-5-3-4-16(12-17)13-21)19(23)22-11-10-15-6-8-18(25-2)9-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,22,23)
InChIKeyCOSMAHHVYQGDFM-UHFFFAOYSA-N
XLogP2.47
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 55417944
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55423672
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387249
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8528450
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515
(2S)-2-(3-cyanophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7964302
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate
CID 55423738
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8950416
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate?
The IUPAC name of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate (CID 55420830) is [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate.
What is the SMILES notation for [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate?
The canonical SMILES for [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate is COc1ccc(CCNC(=O)C(C)OC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate?
The InChIKey is COSMAHHVYQGDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14(26-20(24)17-5-3-4-16(12-17)13-21)19(23)22-11-10-15-6-8-18(25-2)9-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,22,23).
What are the key properties of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate?
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate has a molecular weight of 352.39 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate is sourced from PubChem (CID 55420830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).