N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide

C22H25N3O5 — CID 56516214

IUPACN'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
SMILESCOc1cc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H25N3O5/c1-28-18-14-16(15-19(29-2)22(18)30-3)24-20(26)10-11-21(27)25(13-7-12-23)17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-11,13H2,1-3H3,(H,24,26)
InChIKeyIUYJFDYJHZUKMF-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.38
Rot. Bonds10

About N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide

N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide (PubChem CID 56516214) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
PubChem CID56516214
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
SMILESCOc1cc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H25N3O5/c1-28-18-14-16(15-19(29-2)22(18)30-3)24-20(26)10-11-21(27)25(13-7-12-23)17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-11,13H2,1-3H3,(H,24,26)
InChIKeyIUYJFDYJHZUKMF-UHFFFAOYSA-N
XLogP3.38
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151
N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
CID 56506377
N-[3-(benzenesulfonamido)-4-methylphenyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505302
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56540183
N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
CID 56506205
N'-(2-cyanoethyl)-N-[1-(2-methoxyethyl)indol-5-yl]-N'-phenylbutanediamide
CID 56505725
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
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'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide (CID 56516214) is N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide is COc1cc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide?
The InChIKey is IUYJFDYJHZUKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-28-18-14-16(15-19(29-2)22(18)30-3)24-20(26)10-11-21(27)25(13-7-12-23)17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-11,13H2,1-3H3,(H,24,26).
What are the key properties of N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide?
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide has a molecular weight of 411.46 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide is sourced from PubChem (CID 56516214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).