N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide

C13H11N5O — CID 107789307

IUPACN-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide
SMILESN#CCCNC(=O)CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H11N5O/c14-4-1-5-17-13(19)9-18-12-3-2-10(7-15)11(6-12)8-16/h2-3,6,18H,1,5,9H2,(H,17,19)
InChIKeyQOXZDBFCLUECMM-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.87
Rot. Bonds5

About N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide

N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide (PubChem CID 107789307) has the molecular formula C13H11N5O and a molecular weight of 253.26 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide
PubChem CID107789307
Molecular FormulaC13H11N5O
Molecular Weight253.26 g/mol
Exact Mass253.10
IUPAC NameN-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide
SMILESN#CCCNC(=O)CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H11N5O/c14-4-1-5-17-13(19)9-18-12-3-2-10(7-15)11(6-12)8-16/h2-3,6,18H,1,5,9H2,(H,17,19)
InChIKeyQOXZDBFCLUECMM-UHFFFAOYSA-N
XLogP0.87
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 63334311
N-(cyclopropylmethyl)-2-(3,4-dicyanoanilino)acetamide
CID 67011238
2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
CID 107797867
2-(4-amino-3-cyanoanilino)-N-propylacetamide
CID 113323851
2-(3-chloro-4-cyanoanilino)-N-propylacetamide
CID 43346078
3-(3,4-dicyanoanilino)propanamide
CID 107789225
N-cyclohexyl-2-(3,4-dicyanoanilino)acetamide
CID 104918996
2-(3,4-dicyanoanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 107789246
2-(3-chloro-5-fluoroanilino)-N-(2-cyanoethyl)acetamide
CID 103773178
2-anilino-N-(3-cyanopropyl)acetamide
CID 62666657
4-(3,4-dicyanoanilino)-N-methylbutanamide
CID 114001752
N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
CID 28585854

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide (CID 107789307) is N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide is N#CCCNC(=O)CNc1ccc(C#N)c(C#N)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide?
The InChIKey is QOXZDBFCLUECMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c14-4-1-5-17-13(19)9-18-12-3-2-10(7-15)11(6-12)8-16/h2-3,6,18H,1,5,9H2,(H,17,19).
What are the key properties of N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide?
N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide has a molecular weight of 253.26 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide is sourced from PubChem (CID 107789307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).