[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate

C18H15BrN2O4 — CID 8941088

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESN#CCc1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H15BrN2O4/c19-14-3-7-16(8-4-14)24-12-18(23)25-11-17(22)21-15-5-1-13(2-6-15)9-10-20/h1-8H,9,11-12H2,(H,21,22)
InChIKeyGBRCGERJPOLKBM-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.08
Rot. Bonds7

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

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate (PubChem CID 8941088) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
PubChem CID8941088
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESN#CCc1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H15BrN2O4/c19-14-3-7-16(8-4-14)24-12-18(23)25-11-17(22)21-15-5-1-13(2-6-15)9-10-20/h1-8H,9,11-12H2,(H,21,22)
InChIKeyGBRCGERJPOLKBM-UHFFFAOYSA-N
XLogP3.08
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7605031
2-[4-[(4-bromophenyl)sulfamoyl]phenoxy]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100800638
2-[4-(cyanomethyl)phenoxy]-N-(4-cyanophenyl)acetamide
CID 43824284
N-(4-bromophenyl)-2-(4-cyanophenoxy)acetamide
CID 7818711
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7605088
N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 674702
2-[2-(4-bromophenoxy)ethyl-methylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 9041183
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842616
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272649
N-(4-bromophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 3473577

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate (CID 8941088) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate is N#CCc1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is GBRCGERJPOLKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-14-3-7-16(8-4-14)24-12-18(23)25-11-17(22)21-15-5-1-13(2-6-15)9-10-20/h1-8H,9,11-12H2,(H,21,22).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 403.23 g/mol, XLogP of 3.08, 7 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] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 8941088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).