3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide

C12H20N2O2 — CID 171799666

IUPAC3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide
SMILESC=C(C)CC(=O)NCCNC(=C)CC(C)=O
InChIInChI=1S/C12H20N2O2/c1-9(2)7-12(16)14-6-5-13-10(3)8-11(4)15/h13H,1,3,5-8H2,2,4H3,(H,14,16)
InChIKeyQURLSONZPMYXIA-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.15
Rot. Bonds8

About 3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide

3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide (PubChem CID 171799666) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide
PubChem CID171799666
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide
SMILESC=C(C)CC(=O)NCCNC(=C)CC(C)=O
InChIInChI=1S/C12H20N2O2/c1-9(2)7-12(16)14-6-5-13-10(3)8-11(4)15/h13H,1,3,5-8H2,2,4H3,(H,14,16)
InChIKeyQURLSONZPMYXIA-UHFFFAOYSA-N
XLogP1.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide?
The IUPAC name of 3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide (CID 171799666) is 3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide.
What is the SMILES notation for 3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide?
The canonical SMILES for 3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide is C=C(C)CC(=O)NCCNC(=C)CC(C)=O.
What is the InChIKey of 3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide?
The InChIKey is QURLSONZPMYXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(2)7-12(16)14-6-5-13-10(3)8-11(4)15/h13H,1,3,5-8H2,2,4H3,(H,14,16).
What are the key properties of 3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide?
3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide has a molecular weight of 224.30 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-oxopent-1-en-2-ylamino)ethyl]but-3-enamide is sourced from PubChem (CID 171799666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).