N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide

C18H17N3O4 — CID 108955950

IUPACN-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide
SMILESCOc1ccc(OC)c(NC(=O)CC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C18H17N3O4/c1-24-14-6-7-16(25-2)15(9-14)21-18(23)10-17(22)20-13-5-3-4-12(8-13)11-19/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyMJBIXWGXVZWBRD-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.54
Rot. Bonds6

About N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide

N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide (PubChem CID 108955950) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide
PubChem CID108955950
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide
SMILESCOc1ccc(OC)c(NC(=O)CC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C18H17N3O4/c1-24-14-6-7-16(25-2)15(9-14)21-18(23)10-17(22)20-13-5-3-4-12(8-13)11-19/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyMJBIXWGXVZWBRD-UHFFFAOYSA-N
XLogP2.54
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(N-acetyl-2,5-dimethoxyanilino)-N-(3-cyanophenyl)propanamide
CID 113130052
N-(3-cyanophenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713816
1-(5-chloro-2-methoxyphenyl)-3-(3-cyanophenyl)urea
CID 108991974
2-(2-chloro-4-cyanophenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 8975756
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778
N-(3-cyanophenyl)-N'-(2,3-dimethylphenyl)propanediamide
CID 108953919
N-(3-cyanophenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835101
N-(3-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835103
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
3-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040576
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide?
The IUPAC name of N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide (CID 108955950) is N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide.
What is the SMILES notation for N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide?
The canonical SMILES for N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide is COc1ccc(OC)c(NC(=O)CC(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide?
The InChIKey is MJBIXWGXVZWBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-24-14-6-7-16(25-2)15(9-14)21-18(23)10-17(22)20-13-5-3-4-12(8-13)11-19/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide?
N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide has a molecular weight of 339.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide is sourced from PubChem (CID 108955950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).