[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate

C26H23N3O5 — CID 30826254

IUPAC[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCOc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1
InChIInChI=1S/C26H23N3O5/c1-2-33-22-11-7-6-10-21(22)29-25(31)24(18-8-4-3-5-9-18)34-26(32)19-12-14-20(15-13-19)28-23(30)16-17-27/h3-15,24H,2,16H2,1H3,(H,28,30)(H,29,31)/t24-/m1/s1
InChIKeyMCNBEQPJQJYOSN-XMMPIXPASA-N
MW457.49 g/mol
LogP4.47
Rot. Bonds9

About [(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate

[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 30826254) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is [(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID30826254
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCOc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1
InChIInChI=1S/C26H23N3O5/c1-2-33-22-11-7-6-10-21(22)29-25(31)24(18-8-4-3-5-9-18)34-26(32)19-12-14-20(15-13-19)28-23(30)16-17-27/h3-15,24H,2,16H2,1H3,(H,28,30)(H,29,31)/t24-/m1/s1
InChIKeyMCNBEQPJQJYOSN-XMMPIXPASA-N
XLogP4.47
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7587707
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
CID 3259841
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 55476256
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2669887
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 18197155
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 55318659
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808387
(2R)-2-(4-cyanophenoxy)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 7505945

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 30826254) is [(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate is CCOc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is MCNBEQPJQJYOSN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23N3O5/c1-2-33-22-11-7-6-10-21(22)29-25(31)24(18-8-4-3-5-9-18)34-26(32)19-12-14-20(15-13-19)28-23(30)16-17-27/h3-15,24H,2,16H2,1H3,(H,28,30)(H,29,31)/t24-/m1/s1.
What are the key properties of [(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 457.49 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 30826254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).