N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide

C15H13N5O — CID 168609139

IUPACN-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C15H13N5O/c1-2-3-15(21)20-13-6-4-12(5-7-13)19-14(10-18)11(8-16)9-17/h4-7,19H,2-3H2,1H3,(H,20,21)
InChIKeyAGZYFBQZSKRJMG-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.66
Rot. Bonds5

About N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide

N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide (PubChem CID 168609139) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide.

Molecular Properties

Compound NameN-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
PubChem CID168609139
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC NameN-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C15H13N5O/c1-2-3-15(21)20-13-6-4-12(5-7-13)19-14(10-18)11(8-16)9-17/h4-7,19H,2-3H2,1H3,(H,20,21)
InChIKeyAGZYFBQZSKRJMG-UHFFFAOYSA-N
XLogP2.66
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168607949
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
N-[2-methoxy-5-(1,2,2-tricyanoethenylamino)phenyl]pentanamide
CID 168607043
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
methyl N-[4-(butanoylamino)phenyl]carbamate
CID 47251296
N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168610772
N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168607187
N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
CID 168607107
ethane;N-(4-methylphenyl)butanamide;molecular hydrogen
CID 155712374
N-(4-formylphenyl)butanamide
CID 14471017
N-(4-cyanophenyl)pentanamide
CID 2162994

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide?
The IUPAC name of N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide (CID 168609139) is N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide.
What is the SMILES notation for N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide?
The canonical SMILES for N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide is CCCC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide?
The InChIKey is AGZYFBQZSKRJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c1-2-3-15(21)20-13-6-4-12(5-7-13)19-14(10-18)11(8-16)9-17/h4-7,19H,2-3H2,1H3,(H,20,21).
What are the key properties of N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide?
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide has a molecular weight of 279.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide is sourced from PubChem (CID 168609139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).