N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide

C18H16BrN3O2 — CID 113064324

IUPACN-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccccc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C18H16BrN3O2/c1-13(23)22(15-8-6-14(12-20)7-9-15)11-10-21-18(24)16-4-2-3-5-17(16)19/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyOHOWWTDYOFPGBQ-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.10
Rot. Bonds5

About N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide

N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide (PubChem CID 113064324) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide
PubChem CID113064324
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC NameN-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccccc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C18H16BrN3O2/c1-13(23)22(15-8-6-14(12-20)7-9-15)11-10-21-18(24)16-4-2-3-5-17(16)19/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyOHOWWTDYOFPGBQ-UHFFFAOYSA-N
XLogP3.10
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-methoxybenzamide
CID 113064327
tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate
CID 113064370
N-[2-(N-acetyl-4-cyanoanilino)ethyl]pentanamide
CID 113064309
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide
CID 113064337
N-[2-(N-acetyl-4-fluoroanilino)ethyl]-2-chlorobenzamide
CID 113059321
N-[2-(N-acetyl-4-ethoxyanilino)ethyl]-2-methylbenzamide
CID 113060837
N-[2-(N-acetyl-4-bromo-3-methylanilino)ethyl]-2-fluorobenzamide
CID 113062914
N-[2-(N-acetyl-4-methylanilino)ethyl]-2-(2-bromophenyl)acetamide
CID 113057598
N-[2-[acetyl(2-phenylethyl)amino]ethyl]-2-bromobenzamide
CID 113055545
N-[2-[acetyl(cyclohexyl)amino]ethyl]-2-bromobenzamide
CID 113052919
N-[2-(N-acetyl-4-chloroanilino)ethyl]-2-methoxybenzamide
CID 113059627
N-(4-cyanophenyl)-N-[2-(thiophen-2-ylsulfonylamino)ethyl]acetamide
CID 113064398

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide?
The IUPAC name of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide (CID 113064324) is N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide.
What is the SMILES notation for N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide?
The canonical SMILES for N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide is CC(=O)N(CCNC(=O)c1ccccc1Br)c1ccc(C#N)cc1.
What is the InChIKey of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide?
The InChIKey is OHOWWTDYOFPGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-13(23)22(15-8-6-14(12-20)7-9-15)11-10-21-18(24)16-4-2-3-5-17(16)19/h2-9H,10-11H2,1H3,(H,21,24).
What are the key properties of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide?
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide has a molecular weight of 386.25 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide is sourced from PubChem (CID 113064324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).