[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate

C25H21N3O4 — CID 28593747

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
SMILESN#CCc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H21N3O4/c26-15-14-18-10-12-20(13-11-18)27-24(30)17-32-25(31)21-8-4-5-9-22(21)28-23(29)16-19-6-2-1-3-7-19/h1-13H,14,16-17H2,(H,27,30)(H,28,29)
InChIKeyCQXZBBHXPOGLKL-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.73
Rot. Bonds8

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate (PubChem CID 28593747) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
PubChem CID28593747
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
SMILESN#CCc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H21N3O4/c26-15-14-18-10-12-20(13-11-18)27-24(30)17-32-25(31)21-8-4-5-9-22(21)28-23(29)16-19-6-2-1-3-7-19/h1-13H,14,16-17H2,(H,27,30)(H,28,29)
InChIKeyCQXZBBHXPOGLKL-UHFFFAOYSA-N
XLogP3.73
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 17423024
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 8859744
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7628986
N-[4-(cyanomethyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 26374350
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 31187385
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
2-chloroprop-2-enyl 2-[(2-phenylacetyl)amino]benzoate
CID 46678719
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7604448
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 7428538

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate (CID 28593747) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate is N#CCc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The InChIKey is CQXZBBHXPOGLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c26-15-14-18-10-12-20(13-11-18)27-24(30)17-32-25(31)21-8-4-5-9-22(21)28-23(29)16-19-6-2-1-3-7-19/h1-13H,14,16-17H2,(H,27,30)(H,28,29).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate has a molecular weight of 427.46 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate is sourced from PubChem (CID 28593747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).