[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate

C19H18N2O4 — CID 8938076

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H18N2O4/c1-14(25-17-5-3-2-4-6-17)19(23)24-13-18(22)21-16-9-7-15(8-10-16)11-12-20/h2-10,14H,11,13H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyOPCCVHMBIBZJLP-CQSZACIVSA-N
MW338.36 g/mol
LogP2.70
Rot. Bonds7

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate (PubChem CID 8938076) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
PubChem CID8938076
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H18N2O4/c1-14(25-17-5-3-2-4-6-17)19(23)24-13-18(22)21-16-9-7-15(8-10-16)11-12-20/h2-10,14H,11,13H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyOPCCVHMBIBZJLP-CQSZACIVSA-N
XLogP2.70
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-oxo-2-(4-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977850
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833731
[2-(4-ethylanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984171
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833499
ethyl 4-[[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]amino]benzoate
CID 8791486
methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate
CID 103337710
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 9060900
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8938898
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833680
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 8957073

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate (CID 8938076) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate is C[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate?
The InChIKey is OPCCVHMBIBZJLP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-14(25-17-5-3-2-4-6-17)19(23)24-13-18(22)21-16-9-7-15(8-10-16)11-12-20/h2-10,14H,11,13H2,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate has a molecular weight of 338.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate is sourced from PubChem (CID 8938076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).