4-(3,4-dicyanoanilino)-N-methylbutanamide

C13H14N4O — CID 114001752

IUPAC4-(3,4-dicyanoanilino)-N-methylbutanamide
SMILESCNC(=O)CCCNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H14N4O/c1-16-13(18)3-2-6-17-12-5-4-10(8-14)11(7-12)9-15/h4-5,7,17H,2-3,6H2,1H3,(H,16,18)
InChIKeyNLIKNVSQWJVBNZ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.37
Rot. Bonds5

About 4-(3,4-dicyanoanilino)-N-methylbutanamide

4-(3,4-dicyanoanilino)-N-methylbutanamide (PubChem CID 114001752) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(3,4-dicyanoanilino)-N-methylbutanamide.

Molecular Properties

Compound Name4-(3,4-dicyanoanilino)-N-methylbutanamide
PubChem CID114001752
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-(3,4-dicyanoanilino)-N-methylbutanamide
SMILESCNC(=O)CCCNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H14N4O/c1-16-13(18)3-2-6-17-12-5-4-10(8-14)11(7-12)9-15/h4-5,7,17H,2-3,6H2,1H3,(H,16,18)
InChIKeyNLIKNVSQWJVBNZ-UHFFFAOYSA-N
XLogP1.37
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
CID 82015205
3-(3,4-dicyanoanilino)propanamide
CID 107789225
N-(3,4-dicyanophenyl)pentanamide
CID 113240271
4-(3,4-diethoxyanilino)-N-methylbutanamide
CID 63890112
4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
CID 22228170
4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
CID 114001772
4-(4-iodoanilino)-N-methylbutanamide
CID 63891617
4-[(6-bromonaphthalen-2-yl)amino]-N-methylbutanamide
CID 81260425
3-(4-cyanoanilino)-N-methylpropanamide
CID 60967721
5-bromo-N-(3,4-dicyanophenyl)pentanamide
CID 114014947
4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63891626
3-(3-cyanoanilino)-N-methylpropanamide
CID 62324196

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dicyanoanilino)-N-methylbutanamide?
The IUPAC name of 4-(3,4-dicyanoanilino)-N-methylbutanamide (CID 114001752) is 4-(3,4-dicyanoanilino)-N-methylbutanamide.
What is the SMILES notation for 4-(3,4-dicyanoanilino)-N-methylbutanamide?
The canonical SMILES for 4-(3,4-dicyanoanilino)-N-methylbutanamide is CNC(=O)CCCNc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-(3,4-dicyanoanilino)-N-methylbutanamide?
The InChIKey is NLIKNVSQWJVBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-16-13(18)3-2-6-17-12-5-4-10(8-14)11(7-12)9-15/h4-5,7,17H,2-3,6H2,1H3,(H,16,18).
What are the key properties of 4-(3,4-dicyanoanilino)-N-methylbutanamide?
4-(3,4-dicyanoanilino)-N-methylbutanamide has a molecular weight of 242.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dicyanoanilino)-N-methylbutanamide is sourced from PubChem (CID 114001752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).