N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide

C13H17N3O — CID 28585854

IUPACN-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
SMILESCc1ccc(C)c(NCC(=O)NCCC#N)c1
InChIInChI=1S/C13H17N3O/c1-10-4-5-11(2)12(8-10)16-9-13(17)15-7-3-6-14/h4-5,8,16H,3,7,9H2,1-2H3,(H,15,17)
InChIKeyVRXPWNJXQUTLMI-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.75
Rot. Bonds5

About N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide

N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide (PubChem CID 28585854) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
PubChem CID28585854
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
SMILESCc1ccc(C)c(NCC(=O)NCCC#N)c1
InChIInChI=1S/C13H17N3O/c1-10-4-5-11(2)12(8-10)16-9-13(17)15-7-3-6-14/h4-5,8,16H,3,7,9H2,1-2H3,(H,15,17)
InChIKeyVRXPWNJXQUTLMI-UHFFFAOYSA-N
XLogP1.75
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylanilino)-N-(3-methoxypropyl)acetamide
CID 39353588
2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 63334311
2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide
CID 82713144
2-(2,5-dimethylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 26415868
N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 28892313
2-(5-cyano-2-methylanilino)-N-ethylacetamide
CID 62059546
2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
CID 107797867
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
N-(2-chloro-4-methylphenyl)-2-(2,5-dimethylanilino)acetamide
CID 9079630
N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 24527618
2-(5-cyano-2-methylanilino)-N-(3-methylbutyl)acetamide
CID 47475199
2-(2-bromo-5-methylanilino)-N-propylacetamide
CID 82714044

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide (CID 28585854) is N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide is Cc1ccc(C)c(NCC(=O)NCCC#N)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide?
The InChIKey is VRXPWNJXQUTLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-4-5-11(2)12(8-10)16-9-13(17)15-7-3-6-14/h4-5,8,16H,3,7,9H2,1-2H3,(H,15,17).
What are the key properties of N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide?
N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide has a molecular weight of 231.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide is sourced from PubChem (CID 28585854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).