(2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide

C9H16N2O2 — CID 23564114

IUPAC(2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide
SMILESCCNC(=O)/C(=C/N(C)C)C(C)=O
InChIInChI=1S/C9H16N2O2/c1-5-10-9(13)8(7(2)12)6-11(3)4/h6H,5H2,1-4H3,(H,10,13)/b8-6+
InChIKeyZDYHCZXXJUQCOZ-SOFGYWHQSA-N
MW184.24 g/mol
LogP0.16
Rot. Bonds4

About (2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide

(2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide (PubChem CID 23564114) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide
PubChem CID23564114
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide
SMILESCCNC(=O)/C(=C/N(C)C)C(C)=O
InChIInChI=1S/C9H16N2O2/c1-5-10-9(13)8(7(2)12)6-11(3)4/h6H,5H2,1-4H3,(H,10,13)/b8-6+
InChIKeyZDYHCZXXJUQCOZ-SOFGYWHQSA-N
XLogP0.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide (CID 23564114) is (2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide is CCNC(=O)/C(=C/N(C)C)C(C)=O.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide?
The InChIKey is ZDYHCZXXJUQCOZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-5-10-9(13)8(7(2)12)6-11(3)4/h6H,5H2,1-4H3,(H,10,13)/b8-6+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide?
(2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide has a molecular weight of 184.24 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-N-ethyl-3-oxobutanamide is sourced from PubChem (CID 23564114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).