N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide

C21H23N3O4 — CID 113064241

IUPACN-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCN(C(C)=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C21H23N3O4/c1-15(25)24(18-6-4-5-17(11-18)14-22)10-9-23-21(26)13-16-7-8-19(27-2)20(12-16)28-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,26)
InChIKeyOVNWQZFAIUGLLN-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.29
Rot. Bonds8

About N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 113064241) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID113064241
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCN(C(C)=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C21H23N3O4/c1-15(25)24(18-6-4-5-17(11-18)14-22)10-9-23-21(26)13-16-7-8-19(27-2)20(12-16)28-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,26)
InChIKeyOVNWQZFAIUGLLN-UHFFFAOYSA-N
XLogP2.29
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113180877
N-[2-(N-acetyl-3-fluoroanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113062642
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113064357
N-[2-(N-acetyl-3-cyanoanilino)ethyl]-3-phenylpropanamide
CID 113064234
N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]-2-(4-fluorophenyl)acetamide
CID 113061315
N-[2-(N-acetyl-2,4,6-trimethylanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113058807
N-[2-(N-acetyl-2-chloroanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113059443
N-(3-cyanophenyl)-N-[2-(dimethylsulfamoylamino)ethyl]acetamide
CID 113064269
N-[2-(N,3-diacetylanilino)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113061572
3-(N-acetyl-3-cyanoanilino)-N-(2,4-dimethoxyphenyl)propanamide
CID 113134960
3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
CID 38713614
methyl 3-[acetyl-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]amino]benzoate
CID 113061971

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 113064241) is N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCN(C(C)=O)c2cccc(C#N)c2)cc1OC.
What is the InChIKey of N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is OVNWQZFAIUGLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(25)24(18-6-4-5-17(11-18)14-22)10-9-23-21(26)13-16-7-8-19(27-2)20(12-16)28-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 381.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 113064241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).