4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide

C12H22N2O2 — CID 123824598

IUPAC4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide
SMILESCC(C)=C(C)C(=O)NCCC(C)(C)C(N)=O
InChIInChI=1S/C12H22N2O2/c1-8(2)9(3)10(15)14-7-6-12(4,5)11(13)16/h6-7H2,1-5H3,(H2,13,16)(H,14,15)
InChIKeyBLZWGBCWDGPLLL-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.36
Rot. Bonds5

About 4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide

4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide (PubChem CID 123824598) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide.

Molecular Properties

Compound Name4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide
PubChem CID123824598
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide
SMILESCC(C)=C(C)C(=O)NCCC(C)(C)C(N)=O
InChIInChI=1S/C12H22N2O2/c1-8(2)9(3)10(15)14-7-6-12(4,5)11(13)16/h6-7H2,1-5H3,(H2,13,16)(H,14,15)
InChIKeyBLZWGBCWDGPLLL-UHFFFAOYSA-N
XLogP1.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
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 4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide?
The IUPAC name of 4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide (CID 123824598) is 4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide.
What is the SMILES notation for 4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide?
The canonical SMILES for 4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide is CC(C)=C(C)C(=O)NCCC(C)(C)C(N)=O.
What is the InChIKey of 4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide?
The InChIKey is BLZWGBCWDGPLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-8(2)9(3)10(15)14-7-6-12(4,5)11(13)16/h6-7H2,1-5H3,(H2,13,16)(H,14,15).
What are the key properties of 4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide?
4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide has a molecular weight of 226.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbut-2-enoylamino)-2,2-dimethylbutanamide is sourced from PubChem (CID 123824598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).