3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C19H21N3O3 — CID 109028224

IUPAC3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCNc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C19H21N3O3/c1-24-17-8-5-15(11-18(17)25-2)13-22-19(23)9-10-21-16-6-3-14(12-20)4-7-16/h3-8,11,21H,9-10,13H2,1-2H3,(H,22,23)
InChIKeyJREKERRYNGBPRA-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.69
Rot. Bonds8

About 3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide

3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 109028224) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID109028224
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCNc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C19H21N3O3/c1-24-17-8-5-15(11-18(17)25-2)13-22-19(23)9-10-21-16-6-3-14(12-20)4-7-16/h3-8,11,21H,9-10,13H2,1-2H3,(H,22,23)
InChIKeyJREKERRYNGBPRA-UHFFFAOYSA-N
XLogP2.69
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040577
3-(3-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028172
3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028209
3-(2,5-dimethoxyanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028189
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 26437501
5-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 109193758
3-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040576
N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022434
2-(4-cyanoanilino)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 32896978
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
3-(4-cyanoanilino)-N-methylpropanamide
CID 60967721
N-[4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51338440

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 109028224) is 3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCNc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is JREKERRYNGBPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-24-17-8-5-15(11-18(17)25-2)13-22-19(23)9-10-21-16-6-3-14(12-20)4-7-16/h3-8,11,21H,9-10,13H2,1-2H3,(H,22,23).
What are the key properties of 3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 339.40 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 109028224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).