[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

C21H20N2O5 — CID 7808387

IUPAC[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C21H20N2O5/c1-3-27-18-10-6-15(7-11-18)20(25)14(2)28-21(26)16-4-8-17(9-5-16)23-19(24)12-13-22/h4-11,14H,3,12H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyGVXOKAXPHKKXNE-CQSZACIVSA-N
MW380.40 g/mol
LogP3.37
Rot. Bonds8

About [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 7808387) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID7808387
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C21H20N2O5/c1-3-27-18-10-6-15(7-11-18)20(25)14(2)28-21(26)16-4-8-17(9-5-16)23-19(24)12-13-22/h4-11,14H,3,12H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyGVXOKAXPHKKXNE-CQSZACIVSA-N
XLogP3.37
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662951
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808218
2-cyano-N-[4-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923197
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663018
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
2-cyano-N-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923257
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662894

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 7808387) is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is GVXOKAXPHKKXNE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-27-18-10-6-15(7-11-18)20(25)14(2)28-21(26)16-4-8-17(9-5-16)23-19(24)12-13-22/h4-11,14H,3,12H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 380.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 7808387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).