[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate

C19H17BrN2O3 — CID 2352315

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESN#CCCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H17BrN2O3/c20-16-9-7-15(8-10-16)13-19(24)25-14-18(23)22(12-4-11-21)17-5-2-1-3-6-17/h1-3,5-10H,4,12-14H2
InChIKeyJKUIGTQYMKTEDW-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.48
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 2352315) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID2352315
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESN#CCCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H17BrN2O3/c20-16-9-7-15(8-10-16)13-19(24)25-14-18(23)22(12-4-11-21)17-5-2-1-3-6-17/h1-3,5-10H,4,12-14H2
InChIKeyJKUIGTQYMKTEDW-UHFFFAOYSA-N
XLogP3.48
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 2352315) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate is N#CCCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is JKUIGTQYMKTEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c20-16-9-7-15(8-10-16)13-19(24)25-14-18(23)22(12-4-11-21)17-5-2-1-3-6-17/h1-3,5-10H,4,12-14H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 401.26 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 2352315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).