[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate

C24H19N3O4 — CID 8921393

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
SMILESN#Cc1cccc(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H19N3O4/c25-14-17-5-4-8-21(13-17)27-22(28)16-31-23(29)15-26-24(30)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13H,15-16H2,(H,26,30)(H,27,28)
InChIKeyQCMZSPHESKNHJL-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.14
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate

[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate (PubChem CID 8921393) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
PubChem CID8921393
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
SMILESN#Cc1cccc(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H19N3O4/c25-14-17-5-4-8-21(13-17)27-22(28)16-31-23(29)15-26-24(30)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13H,15-16H2,(H,26,30)(H,27,28)
InChIKeyQCMZSPHESKNHJL-UHFFFAOYSA-N
XLogP3.14
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625469
[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55884950
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854675
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878238
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
[2-(3-fluoroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877443
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 29197914
[2-(3-cyanoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734224
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 2389753
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate (CID 8921393) is [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate is N#Cc1cccc(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate?
The InChIKey is QCMZSPHESKNHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c25-14-17-5-4-8-21(13-17)27-22(28)16-31-23(29)15-26-24(30)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13H,15-16H2,(H,26,30)(H,27,28).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate has a molecular weight of 413.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate is sourced from PubChem (CID 8921393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).