3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide

C12H23N3O2 — CID 144906112

IUPAC3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
SMILESCNCC(C)(C)CC(=O)N/C(C=O)=C(\C)NC
InChIInChI=1S/C12H23N3O2/c1-9(14-5)10(7-16)15-11(17)6-12(2,3)8-13-4/h7,13-14H,6,8H2,1-5H3,(H,15,17)/b10-9+
InChIKeyDLJSAMMKMNPQJJ-MDZDMXLPSA-N
MW241.33 g/mol
LogP0.39
Rot. Bonds7

About 3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide

3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide (PubChem CID 144906112) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
PubChem CID144906112
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
SMILESCNCC(C)(C)CC(=O)N/C(C=O)=C(\C)NC
InChIInChI=1S/C12H23N3O2/c1-9(14-5)10(7-16)15-11(17)6-12(2,3)8-13-4/h7,13-14H,6,8H2,1-5H3,(H,15,17)/b10-9+
InChIKeyDLJSAMMKMNPQJJ-MDZDMXLPSA-N
XLogP0.39
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide?
The IUPAC name of 3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide (CID 144906112) is 3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide is CNCC(C)(C)CC(=O)N/C(C=O)=C(\C)NC.
What is the InChIKey of 3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide?
The InChIKey is DLJSAMMKMNPQJJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-9(14-5)10(7-16)15-11(17)6-12(2,3)8-13-4/h7,13-14H,6,8H2,1-5H3,(H,15,17)/b10-9+.
What are the key properties of 3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide?
3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide has a molecular weight of 241.33 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide is sourced from PubChem (CID 144906112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).