N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide

C23H27N3O4 — CID 56577667

IUPACN'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
SMILESCOCCOc1cccc(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C23H27N3O4/c1-29-15-16-30-21-10-5-7-19(17-21)18-25-22(27)11-12-23(28)26(14-6-13-24)20-8-3-2-4-9-20/h2-5,7-10,17H,6,11-12,14-16,18H2,1H3,(H,25,27)
InChIKeyZDTKUHVHEBPJGF-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.06
Rot. Bonds12

About N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide (PubChem CID 56577667) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
PubChem CID56577667
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
SMILESCOCCOc1cccc(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C23H27N3O4/c1-29-15-16-30-21-10-5-7-19(17-21)18-25-22(27)11-12-23(28)26(14-6-13-24)20-8-3-2-4-9-20/h2-5,7-10,17H,6,11-12,14-16,18H2,1H3,(H,25,27)
InChIKeyZDTKUHVHEBPJGF-UHFFFAOYSA-N
XLogP3.06
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56540183
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
3-amino-N-[[3-(2-methoxyethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119289322
N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
CID 56506205
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56512779
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515589
2-cyano-N-[[3-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide
CID 22687978
N-(2-cyanoethyl)-4-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 56574815

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide (CID 56577667) is N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide is COCCOc1cccc(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide?
The InChIKey is ZDTKUHVHEBPJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-29-15-16-30-21-10-5-7-19(17-21)18-25-22(27)11-12-23(28)26(14-6-13-24)20-8-3-2-4-9-20/h2-5,7-10,17H,6,11-12,14-16,18H2,1H3,(H,25,27).
What are the key properties of N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide has a molecular weight of 409.49 g/mol, XLogP of 3.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56577667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).