N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate

C13H24N2O3 — CID 171628416

IUPACN-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate
SMILESCCNC(=O)C=C(C)C.CNC/C=C/C(=O)OC
InChIInChI=1S/C7H13NO.C6H11NO2/c1-4-8-7(9)5-6(2)3;1-7-5-3-4-6(8)9-2/h5H,4H2,1-3H3,(H,8,9);3-4,7H,5H2,1-2H3/b;4-3+
InChIKeyNECZEAFRARRYDP-SCBDLNNBSA-N
MW256.35 g/mol
LogP1.02
Rot. Bonds5

About N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate

N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate (PubChem CID 171628416) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate.

Molecular Properties

Compound NameN-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate
PubChem CID171628416
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC NameN-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate
SMILESCCNC(=O)C=C(C)C.CNC/C=C/C(=O)OC
InChIInChI=1S/C7H13NO.C6H11NO2/c1-4-8-7(9)5-6(2)3;1-7-5-3-4-6(8)9-2/h5H,4H2,1-3H3,(H,8,9);3-4,7H,5H2,1-2H3/b;4-3+
InChIKeyNECZEAFRARRYDP-SCBDLNNBSA-N
XLogP1.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate?
The IUPAC name of N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate (CID 171628416) is N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate.
What is the SMILES notation for N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate?
The canonical SMILES for N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate is CCNC(=O)C=C(C)C.CNC/C=C/C(=O)OC.
What is the InChIKey of N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate?
The InChIKey is NECZEAFRARRYDP-SCBDLNNBSA-N. The full InChI is InChI=1S/C7H13NO.C6H11NO2/c1-4-8-7(9)5-6(2)3;1-7-5-3-4-6(8)9-2/h5H,4H2,1-3H3,(H,8,9);3-4,7H,5H2,1-2H3/b;4-3+.
What are the key properties of N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate?
N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate has a molecular weight of 256.35 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methylbut-2-enamide;methyl (E)-4-(methylamino)but-2-enoate is sourced from PubChem (CID 171628416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).