N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide

C23H27N3O5 — CID 56506205

IUPACN'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C23H27N3O5/c1-30-18-9-10-21(31-2)19(15-18)20(27)16-25-22(28)11-12-23(29)26(14-6-13-24)17-7-4-3-5-8-17/h3-5,7-10,15,20,27H,6,11-12,14,16H2,1-2H3,(H,25,28)
InChIKeyBAWSUUDWMYESAW-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.58
Rot. Bonds11

About N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide (PubChem CID 56506205) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
PubChem CID56506205
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C23H27N3O5/c1-30-18-9-10-21(31-2)19(15-18)20(27)16-25-22(28)11-12-23(29)26(14-6-13-24)17-7-4-3-5-8-17/h3-5,7-10,15,20,27H,6,11-12,14,16H2,1-2H3,(H,25,28)
InChIKeyBAWSUUDWMYESAW-UHFFFAOYSA-N
XLogP2.58
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-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'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide
CID 56578033
N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide
CID 56540043
N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide
CID 56505286
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56540183
2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 139669776
N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
CID 56577667
N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid
CID 138544619
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55654201

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide (CID 56506205) is N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide is COc1ccc(OC)c(C(O)CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide?
The InChIKey is BAWSUUDWMYESAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-30-18-9-10-21(31-2)19(15-18)20(27)16-25-22(28)11-12-23(29)26(14-6-13-24)17-7-4-3-5-8-17/h3-5,7-10,15,20,27H,6,11-12,14,16H2,1-2H3,(H,25,28).
What are the key properties of N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide has a molecular weight of 425.49 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56506205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).