N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide

C21H21Cl2N3O2 — CID 56538942

IUPACN'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCCc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIInChI=1S/C21H21Cl2N3O2/c22-17-13-16(14-18(23)15-17)9-11-25-20(27)7-8-21(28)26(12-4-10-24)19-5-2-1-3-6-19/h1-3,5-6,13-15H,4,7-9,11-12H2,(H,25,27)
InChIKeyMJIZDDUOWHLTGD-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.38
Rot. Bonds9

About N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide (PubChem CID 56538942) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
PubChem CID56538942
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC NameN'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCCc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIInChI=1S/C21H21Cl2N3O2/c22-17-13-16(14-18(23)15-17)9-11-25-20(27)7-8-21(28)26(12-4-10-24)19-5-2-1-3-6-19/h1-3,5-6,13-15H,4,7-9,11-12H2,(H,25,27)
InChIKeyMJIZDDUOWHLTGD-UHFFFAOYSA-N
XLogP4.38
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
CID 56516049
2-(3-chlorophenyl)-N-(2-cyanoethyl)-N-phenylacetamide
CID 62504093
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide
CID 56515821
N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
CID 56506344
N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide
CID 94686976
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56553640
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide (CID 56538942) is N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NCCc1cc(Cl)cc(Cl)c1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide?
The InChIKey is MJIZDDUOWHLTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c22-17-13-16(14-18(23)15-17)9-11-25-20(27)7-8-21(28)26(12-4-10-24)19-5-2-1-3-6-19/h1-3,5-6,13-15H,4,7-9,11-12H2,(H,25,27).
What are the key properties of N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide has a molecular weight of 418.32 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56538942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).