N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

C23H26BrN3O2 — CID 56505957

IUPACN-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESCC(C)(CNC(=O)CCC(=O)N(CCC#N)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H26BrN3O2/c1-23(2,18-9-11-19(24)12-10-18)17-26-21(28)13-14-22(29)27(16-6-15-25)20-7-4-3-5-8-20/h3-5,7-12H,6,13-14,16-17H2,1-2H3,(H,26,28)
InChIKeyTZMLIGXQEUACEI-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.57
Rot. Bonds9

About N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56505957) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56505957
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC NameN-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESCC(C)(CNC(=O)CCC(=O)N(CCC#N)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H26BrN3O2/c1-23(2,18-9-11-19(24)12-10-18)17-26-21(28)13-14-22(29)27(16-6-15-25)20-7-4-3-5-8-20/h3-5,7-12H,6,13-14,16-17H2,1-2H3,(H,26,28)
InChIKeyTZMLIGXQEUACEI-UHFFFAOYSA-N
XLogP4.57
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide 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-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
CID 56506344
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide
CID 115168128
N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide
CID 56515821
N-(2-cyanoethyl)-N-phenyloctanamide
CID 43085178
N-(2-cyanoethyl)-4-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 56574815
N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
CID 56516049

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56505957) is N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is CC(C)(CNC(=O)CCC(=O)N(CCC#N)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is TZMLIGXQEUACEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-23(2,18-9-11-19(24)12-10-18)17-26-21(28)13-14-22(29)27(16-6-15-25)20-7-4-3-5-8-20/h3-5,7-12H,6,13-14,16-17H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 456.38 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56505957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).