3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide

C21H23N3O4 — CID 113122110

IUPAC3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide
SMILESCOc1ccc(CN(CCC(=O)Nc2ccc(C#N)cc2)C(C)=O)cc1OC
InChIInChI=1S/C21H23N3O4/c1-15(25)24(14-17-6-9-19(27-2)20(12-17)28-3)11-10-21(26)23-18-7-4-16(13-22)5-8-18/h4-9,12H,10-11,14H2,1-3H3,(H,23,26)
InChIKeyWUEHBRJLNMMIOI-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.95
Rot. Bonds8

About 3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide

3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide (PubChem CID 113122110) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide
PubChem CID113122110
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide
SMILESCOc1ccc(CN(CCC(=O)Nc2ccc(C#N)cc2)C(C)=O)cc1OC
InChIInChI=1S/C21H23N3O4/c1-15(25)24(14-17-6-9-19(27-2)20(12-17)28-3)11-10-21(26)23-18-7-4-16(13-22)5-8-18/h4-9,12H,10-11,14H2,1-3H3,(H,23,26)
InChIKeyWUEHBRJLNMMIOI-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-fluorophenyl)propanamide
CID 113122095
3-(N-acetyl-3,4-dimethoxyanilino)-N-(4-cyanophenyl)propanamide
CID 113130291
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(3,5-dimethylphenyl)propanamide
CID 113122084
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 113119361
3-(N-acetyl-2-methoxy-5-methylanilino)-N-(4-cyanophenyl)propanamide
CID 113129676
3-[acetyl(2-methoxyethyl)amino]-N-(4-cyanophenyl)propanamide
CID 113117060
N-(4-acetylphenyl)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 24589003
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(2-propan-2-ylphenyl)propanamide
CID 113122091
3-(N-acetyl-4-cyanoanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 113135127
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113122053
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968961
3-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040577

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide?
The IUPAC name of 3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide (CID 113122110) is 3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for 3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide?
The canonical SMILES for 3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide is COc1ccc(CN(CCC(=O)Nc2ccc(C#N)cc2)C(C)=O)cc1OC.
What is the InChIKey of 3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide?
The InChIKey is WUEHBRJLNMMIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(25)24(14-17-6-9-19(27-2)20(12-17)28-3)11-10-21(26)23-18-7-4-16(13-22)5-8-18/h4-9,12H,10-11,14H2,1-3H3,(H,23,26).
What are the key properties of 3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide?
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide has a molecular weight of 381.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 113122110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).