N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide

C19H21N3O4 — CID 109042534

IUPACN-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide
SMILESCOc1cc(NCCC(=O)Nc2cccc(C#N)c2)cc(OC)c1OC
InChIInChI=1S/C19H21N3O4/c1-24-16-10-15(11-17(25-2)19(16)26-3)21-8-7-18(23)22-14-6-4-5-13(9-14)12-20/h4-6,9-11,21H,7-8H2,1-3H3,(H,22,23)
InChIKeyYCZTVSNQEUWWIJ-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.02
Rot. Bonds8

About N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide

N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide (PubChem CID 109042534) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide
PubChem CID109042534
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide
SMILESCOc1cc(NCCC(=O)Nc2cccc(C#N)c2)cc(OC)c1OC
InChIInChI=1S/C19H21N3O4/c1-24-16-10-15(11-17(25-2)19(16)26-3)21-8-7-18(23)22-14-6-4-5-13(9-14)12-20/h4-6,9-11,21H,7-8H2,1-3H3,(H,22,23)
InChIKeyYCZTVSNQEUWWIJ-UHFFFAOYSA-N
XLogP3.02
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040576
3-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040577
3-(tert-butylamino)-N-(3-cyanophenyl)propanamide
CID 60716477
3-(3-cyanoanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 109022093
N-(4-fluorophenyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109037688
N-(3-cyanophenyl)-3-(2,6-diethylanilino)propanamide
CID 109037144
N-(3,4-dichlorophenyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109042527
N-(3-cyanophenyl)-2-(2,6-dimethoxy-4-methylphenoxy)acetamide
CID 2578049
3-(3-cyanoanilino)-N-methylpropanamide
CID 62324196
N-(3-cyanophenyl)-3-(2,3-dimethylanilino)propanamide
CID 109036090
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide?
The IUPAC name of N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide (CID 109042534) is N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide?
The canonical SMILES for N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide is COc1cc(NCCC(=O)Nc2cccc(C#N)c2)cc(OC)c1OC.
What is the InChIKey of N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide?
The InChIKey is YCZTVSNQEUWWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-24-16-10-15(11-17(25-2)19(16)26-3)21-8-7-18(23)22-14-6-4-5-13(9-14)12-20/h4-6,9-11,21H,7-8H2,1-3H3,(H,22,23).
What are the key properties of N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide?
N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide has a molecular weight of 355.39 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-(3,4,5-trimethoxyanilino)propanamide is sourced from PubChem (CID 109042534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).