2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide

C12H22N2O2 — CID 115747424

IUPAC2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide
SMILESCNC(=O)C(NCC1=CCCOC1)C(C)C
InChIInChI=1S/C12H22N2O2/c1-9(2)11(12(15)13-3)14-7-10-5-4-6-16-8-10/h5,9,11,14H,4,6-8H2,1-3H3,(H,13,15)
InChIKeyPJUXFJKJSWHXKY-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.69
Rot. Bonds5

About 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide

2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide (PubChem CID 115747424) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide
PubChem CID115747424
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide
SMILESCNC(=O)C(NCC1=CCCOC1)C(C)C
InChIInChI=1S/C12H22N2O2/c1-9(2)11(12(15)13-3)14-7-10-5-4-6-16-8-10/h5,9,11,14H,4,6-8H2,1-3H3,(H,13,15)
InChIKeyPJUXFJKJSWHXKY-UHFFFAOYSA-N
XLogP0.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide (CID 115747424) is 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide is CNC(=O)C(NCC1=CCCOC1)C(C)C.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide?
The InChIKey is PJUXFJKJSWHXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)11(12(15)13-3)14-7-10-5-4-6-16-8-10/h5,9,11,14H,4,6-8H2,1-3H3,(H,13,15).
What are the key properties of 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide?
2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide has a molecular weight of 226.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-N,3-dimethylbutanamide is sourced from PubChem (CID 115747424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).