2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide

C11H20N2O3 — CID 54252536

IUPAC2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide
SMILESCC(=CC(N)=O)C(=O)NCCCOC(C)C
InChIInChI=1S/C11H20N2O3/c1-8(2)16-6-4-5-13-11(15)9(3)7-10(12)14/h7-8H,4-6H2,1-3H3,(H2,12,14)(H,13,15)
InChIKeyQXTVYICPFBRTPW-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.35
Rot. Bonds7

About 2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide

2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide (PubChem CID 54252536) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide.

Molecular Properties

Compound Name2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide
PubChem CID54252536
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide
SMILESCC(=CC(N)=O)C(=O)NCCCOC(C)C
InChIInChI=1S/C11H20N2O3/c1-8(2)16-6-4-5-13-11(15)9(3)7-10(12)14/h7-8H,4-6H2,1-3H3,(H2,12,14)(H,13,15)
InChIKeyQXTVYICPFBRTPW-UHFFFAOYSA-N
XLogP0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide?
The IUPAC name of 2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide (CID 54252536) is 2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide.
What is the SMILES notation for 2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide?
The canonical SMILES for 2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide is CC(=CC(N)=O)C(=O)NCCCOC(C)C.
What is the InChIKey of 2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide?
The InChIKey is QXTVYICPFBRTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-8(2)16-6-4-5-13-11(15)9(3)7-10(12)14/h7-8H,4-6H2,1-3H3,(H2,12,14)(H,13,15).
What are the key properties of 2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide?
2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide has a molecular weight of 228.29 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-propan-2-yloxypropyl)but-2-enediamide is sourced from PubChem (CID 54252536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).