[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate

C24H20N2O4 — CID 7628986

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
SMILESN#CCc1ccc(NC(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H20N2O4/c25-15-14-18-6-10-21(11-7-18)26-23(27)17-30-24(28)20-8-12-22(13-9-20)29-16-19-4-2-1-3-5-19/h1-13H,14,16-17H2,(H,26,27)
InChIKeyPNGONSLHOXBOAF-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.13
Rot. Bonds8

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate (PubChem CID 7628986) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
PubChem CID7628986
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
SMILESN#CCc1ccc(NC(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H20N2O4/c25-15-14-18-6-10-21(11-7-18)26-23(27)17-30-24(28)20-8-12-22(13-9-20)29-16-19-4-2-1-3-5-19/h1-13H,14,16-17H2,(H,26,27)
InChIKeyPNGONSLHOXBOAF-UHFFFAOYSA-N
XLogP4.13
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-hydroxybenzoate
CID 2426200
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727286
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8902545
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-methoxybenzoate
CID 7703196
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 28593747
[2-(methylamino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7264093
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] pyridine-2-carboxylate
CID 7866583
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7264252

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate (CID 7628986) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate is N#CCc1ccc(NC(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate?
The InChIKey is PNGONSLHOXBOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c25-15-14-18-6-10-21(11-7-18)26-23(27)17-30-24(28)20-8-12-22(13-9-20)29-16-19-4-2-1-3-5-19/h1-13H,14,16-17H2,(H,26,27).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate has a molecular weight of 400.43 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 7628986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).