[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate

C25H21N3O5 — CID 28565443

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
SMILESN#CCc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C25H21N3O5/c26-15-14-18-6-10-20(11-7-18)28-23(29)17-32-24(30)16-27-25(31)19-8-12-22(13-9-19)33-21-4-2-1-3-5-21/h1-13H,14,16-17H2,(H,27,31)(H,28,29)
InChIKeyABXKGTCVAIDOHI-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.46
Rot. Bonds9

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate (PubChem CID 28565443) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
PubChem CID28565443
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
SMILESN#CCc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C25H21N3O5/c26-15-14-18-6-10-20(11-7-18)28-23(29)17-32-24(30)16-27-25(31)19-8-12-22(13-9-19)33-21-4-2-1-3-5-21/h1-13H,14,16-17H2,(H,27,31)(H,28,29)
InChIKeyABXKGTCVAIDOHI-UHFFFAOYSA-N
XLogP3.46
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7626424
[2-(benzylamino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833383
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7605174
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854675
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 2367160
methyl 4-[[2-(2-benzamidoacetyl)oxyacetyl]amino]benzoate
CID 7783383
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7628986
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 8790244
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884932
4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide
CID 26374575
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7605031

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate (CID 28565443) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate is N#CCc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate?
The InChIKey is ABXKGTCVAIDOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c26-15-14-18-6-10-20(11-7-18)28-23(29)17-32-24(30)16-27-25(31)19-8-12-22(13-9-19)33-21-4-2-1-3-5-21/h1-13H,14,16-17H2,(H,27,31)(H,28,29).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate has a molecular weight of 443.46 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate is sourced from PubChem (CID 28565443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).