(E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide

C13H22N2O — CID 144981516

IUPAC(E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide
SMILESCCCCN(C)C(=O)/C(C#N)=C/CC(C)C
InChIInChI=1S/C13H22N2O/c1-5-6-9-15(4)13(16)12(10-14)8-7-11(2)3/h8,11H,5-7,9H2,1-4H3/b12-8+
InChIKeyVOPRFFBUEDHCIB-XYOKQWHBSA-N
MW222.33 g/mol
LogP2.74
Rot. Bonds6

About (E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide

(E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide (PubChem CID 144981516) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide
PubChem CID144981516
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide
SMILESCCCCN(C)C(=O)/C(C#N)=C/CC(C)C
InChIInChI=1S/C13H22N2O/c1-5-6-9-15(4)13(16)12(10-14)8-7-11(2)3/h8,11H,5-7,9H2,1-4H3/b12-8+
InChIKeyVOPRFFBUEDHCIB-XYOKQWHBSA-N
XLogP2.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide?
The IUPAC name of (E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide (CID 144981516) is (E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide.
What is the SMILES notation for (E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide?
The canonical SMILES for (E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide is CCCCN(C)C(=O)/C(C#N)=C/CC(C)C.
What is the InChIKey of (E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide?
The InChIKey is VOPRFFBUEDHCIB-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-6-9-15(4)13(16)12(10-14)8-7-11(2)3/h8,11H,5-7,9H2,1-4H3/b12-8+.
What are the key properties of (E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide?
(E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide has a molecular weight of 222.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 144981516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).