3-methyl-N-(oxan-4-ylmethyl)but-2-enamide

C11H19NO2 — CID 58065367

IUPAC3-methyl-N-(oxan-4-ylmethyl)but-2-enamide
SMILESCC(C)=CC(=O)NCC1CCOCC1
InChIInChI=1S/C11H19NO2/c1-9(2)7-11(13)12-8-10-3-5-14-6-4-10/h7,10H,3-6,8H2,1-2H3,(H,12,13)
InChIKeyHWEUHSGGNYWIQP-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.50
Rot. Bonds3

About 3-methyl-N-(oxan-4-ylmethyl)but-2-enamide

3-methyl-N-(oxan-4-ylmethyl)but-2-enamide (PubChem CID 58065367) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-methyl-N-(oxan-4-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(oxan-4-ylmethyl)but-2-enamide
PubChem CID58065367
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-methyl-N-(oxan-4-ylmethyl)but-2-enamide
SMILESCC(C)=CC(=O)NCC1CCOCC1
InChIInChI=1S/C11H19NO2/c1-9(2)7-11(13)12-8-10-3-5-14-6-4-10/h7,10H,3-6,8H2,1-2H3,(H,12,13)
InChIKeyHWEUHSGGNYWIQP-UHFFFAOYSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-methyl-N-(oxan-4-ylmethyl)but-2-enamide?
The IUPAC name of 3-methyl-N-(oxan-4-ylmethyl)but-2-enamide (CID 58065367) is 3-methyl-N-(oxan-4-ylmethyl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(oxan-4-ylmethyl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(oxan-4-ylmethyl)but-2-enamide is CC(C)=CC(=O)NCC1CCOCC1.
What is the InChIKey of 3-methyl-N-(oxan-4-ylmethyl)but-2-enamide?
The InChIKey is HWEUHSGGNYWIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)7-11(13)12-8-10-3-5-14-6-4-10/h7,10H,3-6,8H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-N-(oxan-4-ylmethyl)but-2-enamide?
3-methyl-N-(oxan-4-ylmethyl)but-2-enamide has a molecular weight of 197.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(oxan-4-ylmethyl)but-2-enamide is sourced from PubChem (CID 58065367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).