(E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide

C13H26N2O — CID 129167692

IUPAC(E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide
SMILESCCCC(C)(C)CNC(=O)/C=C/CN(C)C
InChIInChI=1S/C13H26N2O/c1-6-9-13(2,3)11-14-12(16)8-7-10-15(4)5/h7-8H,6,9-11H2,1-5H3,(H,14,16)/b8-7+
InChIKeyVINIIRHXCMJPLJ-BQYQJAHWSA-N
MW226.36 g/mol
LogP2.05
Rot. Bonds7

About (E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide

(E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide (PubChem CID 129167692) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide
PubChem CID129167692
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide
SMILESCCCC(C)(C)CNC(=O)/C=C/CN(C)C
InChIInChI=1S/C13H26N2O/c1-6-9-13(2,3)11-14-12(16)8-7-10-15(4)5/h7-8H,6,9-11H2,1-5H3,(H,14,16)/b8-7+
InChIKeyVINIIRHXCMJPLJ-BQYQJAHWSA-N
XLogP2.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide (CID 129167692) is (E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide is CCCC(C)(C)CNC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide?
The InChIKey is VINIIRHXCMJPLJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H26N2O/c1-6-9-13(2,3)11-14-12(16)8-7-10-15(4)5/h7-8H,6,9-11H2,1-5H3,(H,14,16)/b8-7+.
What are the key properties of (E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide?
(E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide has a molecular weight of 226.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide is sourced from PubChem (CID 129167692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).