N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide

C8H14N2O2 — CID 5374217

IUPACN-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide
SMILESCC(=O)N/C(=C/N(C)C)C(C)=O
InChIInChI=1S/C8H14N2O2/c1-6(11)8(5-10(3)4)9-7(2)12/h5H,1-4H3,(H,9,12)/b8-5+
InChIKeyZVPZPVKNESVZHY-VMPITWQZSA-N
MW170.21 g/mol
LogP0.11
Rot. Bonds3

About N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide

N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide (PubChem CID 5374217) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide
PubChem CID5374217
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC NameN-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide
SMILESCC(=O)N/C(=C/N(C)C)C(C)=O
InChIInChI=1S/C8H14N2O2/c1-6(11)8(5-10(3)4)9-7(2)12/h5H,1-4H3,(H,9,12)/b8-5+
InChIKeyZVPZPVKNESVZHY-VMPITWQZSA-N
XLogP0.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxypyridin-3-yl)but-2-ynamide
CID 131084589
N-[(Z)-1-amino-3-oxobut-1-en-2-yl]acetamide
CID 55288608
n-{1-[1-Amino-meth-(z)-ylidene]-2-oxo-propyl}-n-ethyl-2,2-difluoro-acetamide
CID 87244628
n-{1-[1-Amino-meth-(z)-ylidene]-2-oxo-propyl}-n-ethyl-2,2,2-trifluoro-acetamide
CID 87244785
N-[(Z)-1-(methylamino)-3-oxobut-1-en-2-yl]acetamide
CID 13483380
N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2-(dimethylamino)acetamide
CID 133662996
N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-methylacetamide
CID 134891441
N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2-dimethylpropanamide
CID 134891445
N-[(Z)-1-amino-3-oxobut-1-en-2-yl]propanamide
CID 135052184
N-[(Z)-1-amino-3-oxobut-1-en-2-yl]formamide
CID 135052314
3-Buten-2-one, 4-(dimethylamino)-3-[(1-methylethyl)amino]-
CID 5363011
Acetamide, N-(2-dimethylamino-3-oxo-1-butenyl)-
CID 5363162

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide?
The IUPAC name of N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide (CID 5374217) is N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide.
What is the SMILES notation for N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide?
The canonical SMILES for N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide is CC(=O)N/C(=C/N(C)C)C(C)=O.
What is the InChIKey of N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide?
The InChIKey is ZVPZPVKNESVZHY-VMPITWQZSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-6(11)8(5-10(3)4)9-7(2)12/h5H,1-4H3,(H,9,12)/b8-5+.
What are the key properties of N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide?
N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide has a molecular weight of 170.21 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]acetamide is sourced from PubChem (CID 5374217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).