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

C22H25N3O4 — CID 113064357

IUPACN-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCCN(C(C)=O)c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-16(26)25(19-8-4-18(15-23)5-9-19)13-12-24-22(27)11-7-17-6-10-20(28-2)21(14-17)29-3/h4-6,8-10,14H,7,11-13H2,1-3H3,(H,24,27)
InChIKeyJQZNOORVKLNZKH-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.68
Rot. Bonds9

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

N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide (PubChem CID 113064357) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
PubChem CID113064357
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCCN(C(C)=O)c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-16(26)25(19-8-4-18(15-23)5-9-19)13-12-24-22(27)11-7-17-6-10-20(28-2)21(14-17)29-3/h4-6,8-10,14H,7,11-13H2,1-3H3,(H,24,27)
InChIKeyJQZNOORVKLNZKH-UHFFFAOYSA-N
XLogP2.68
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113064241
3-(N-acetyl-4-cyanoanilino)-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 113135055
N-[2-(N-acetyl-4-cyanoanilino)ethyl]pentanamide
CID 113064309
2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113180877
3-(N-acetyl-3,5-dimethylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 113124689
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide
CID 113064337
3-(N-acetyl-3,4-dimethoxyanilino)-N-(4-cyanophenyl)propanamide
CID 113130291
N-[2-(N-acetyl-3-cyanoanilino)ethyl]-3-phenylpropanamide
CID 113064234
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-methoxybenzamide
CID 113064327
N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]-2-(4-fluorophenyl)acetamide
CID 113061315
3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 113131726
2-[N-acetyl-4-(dimethylamino)anilino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113176699

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide (CID 113064357) is N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide is COc1ccc(CCC(=O)NCCN(C(C)=O)c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is JQZNOORVKLNZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-16(26)25(19-8-4-18(15-23)5-9-19)13-12-24-22(27)11-7-17-6-10-20(28-2)21(14-17)29-3/h4-6,8-10,14H,7,11-13H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide?
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 395.46 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 113064357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).