3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide

C15H16N4O — CID 168541919

IUPAC3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(NC=C(C#N)C#N)c1
InChIInChI=1S/C15H16N4O/c1-3-6-18-15(20)13-5-4-11(2)14(7-13)19-10-12(8-16)9-17/h4-5,7,10,19H,3,6H2,1-2H3,(H,18,20)
InChIKeyKBFYCYNWXJSPIR-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.48
Rot. Bonds5

About 3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide

3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide (PubChem CID 168541919) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide.

Molecular Properties

Compound Name3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide
PubChem CID168541919
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(NC=C(C#N)C#N)c1
InChIInChI=1S/C15H16N4O/c1-3-6-18-15(20)13-5-4-11(2)14(7-13)19-10-12(8-16)9-17/h4-5,7,10,19H,3,6H2,1-2H3,(H,18,20)
InChIKeyKBFYCYNWXJSPIR-UHFFFAOYSA-N
XLogP2.48
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dicyanoethenylamino)-3-methyl-N-propylbenzamide
CID 168542026
3-(carbamothioylamino)-4-methyl-N-propylbenzamide
CID 169356590
3-(2,3-dihydroxypropylamino)-4-methyl-N-propylbenzamide
CID 168593224
N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168606703
4-cyano-3-fluoro-N-propylbenzamide
CID 91191816
2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
CID 168542165
4-N-(2,4-dimethylphenyl)-1-N-propylbenzene-1,4-dicarboxamide
CID 109042965
3-acetamido-4-methyl-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 86991520
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
CID 159281863
4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide
CID 163639215
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide?
The IUPAC name of 3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide (CID 168541919) is 3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide.
What is the SMILES notation for 3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide?
The canonical SMILES for 3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide is CCCNC(=O)c1ccc(C)c(NC=C(C#N)C#N)c1.
What is the InChIKey of 3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide?
The InChIKey is KBFYCYNWXJSPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-3-6-18-15(20)13-5-4-11(2)14(7-13)19-10-12(8-16)9-17/h4-5,7,10,19H,3,6H2,1-2H3,(H,18,20).
What are the key properties of 3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide?
3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide has a molecular weight of 268.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide is sourced from PubChem (CID 168541919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).