2-(4-amino-3-cyanoanilino)-N-propylacetamide

C12H16N4O — CID 113323851

IUPAC2-(4-amino-3-cyanoanilino)-N-propylacetamide
SMILESCCCNC(=O)CNc1ccc(N)c(C#N)c1
InChIInChI=1S/C12H16N4O/c1-2-5-15-12(17)8-16-10-3-4-11(14)9(6-10)7-13/h3-4,6,16H,2,5,8,14H2,1H3,(H,15,17)
InChIKeyRESHJJLEHFTXFU-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.08
Rot. Bonds5

About 2-(4-amino-3-cyanoanilino)-N-propylacetamide

2-(4-amino-3-cyanoanilino)-N-propylacetamide (PubChem CID 113323851) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-(4-amino-3-cyanoanilino)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-amino-3-cyanoanilino)-N-propylacetamide
PubChem CID113323851
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-(4-amino-3-cyanoanilino)-N-propylacetamide
SMILESCCCNC(=O)CNc1ccc(N)c(C#N)c1
InChIInChI=1S/C12H16N4O/c1-2-5-15-12(17)8-16-10-3-4-11(14)9(6-10)7-13/h3-4,6,16H,2,5,8,14H2,1H3,(H,15,17)
InChIKeyRESHJJLEHFTXFU-UHFFFAOYSA-N
XLogP1.08
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-cyanoanilino)-N-propylacetamide
CID 43346078
2-(4-amino-3-cyanoanilino)ethylurea
CID 83115999
N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide
CID 107789307
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
5-(4-amino-3-cyanoanilino)pentanamide
CID 106234240
2-(naphthalen-2-ylamino)-N-propylacetamide
CID 43400801
2-(4-ethyl-3-methylanilino)-N-propylacetamide
CID 113346217
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
2-(2-cyano-4-sulfamoylanilino)-N-propylacetamide
CID 133383062
2-[(4-cyanopyridazin-3-yl)amino]-N-propylacetamide
CID 80509456
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956
N-propyl-2-(4-propylanilino)acetamide
CID 43216175

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-cyanoanilino)-N-propylacetamide?
The IUPAC name of 2-(4-amino-3-cyanoanilino)-N-propylacetamide (CID 113323851) is 2-(4-amino-3-cyanoanilino)-N-propylacetamide.
What is the SMILES notation for 2-(4-amino-3-cyanoanilino)-N-propylacetamide?
The canonical SMILES for 2-(4-amino-3-cyanoanilino)-N-propylacetamide is CCCNC(=O)CNc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-(4-amino-3-cyanoanilino)-N-propylacetamide?
The InChIKey is RESHJJLEHFTXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-5-15-12(17)8-16-10-3-4-11(14)9(6-10)7-13/h3-4,6,16H,2,5,8,14H2,1H3,(H,15,17).
What are the key properties of 2-(4-amino-3-cyanoanilino)-N-propylacetamide?
2-(4-amino-3-cyanoanilino)-N-propylacetamide has a molecular weight of 232.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-cyanoanilino)-N-propylacetamide is sourced from PubChem (CID 113323851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).