N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide

C11H15N3O2 — CID 146103803

IUPACN-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1coc(CN(C)C)n1
InChIInChI=1S/C11H15N3O2/c1-4-5-10(15)12-6-9-8-16-11(13-9)7-14(2)3/h8H,6-7H2,1-3H3,(H,12,15)
InChIKeyPGCWLHPKPUQVFE-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.38
Rot. Bonds4

About N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide

N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide (PubChem CID 146103803) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide
PubChem CID146103803
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC NameN-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1coc(CN(C)C)n1
InChIInChI=1S/C11H15N3O2/c1-4-5-10(15)12-6-9-8-16-11(13-9)7-14(2)3/h8H,6-7H2,1-3H3,(H,12,15)
InChIKeyPGCWLHPKPUQVFE-UHFFFAOYSA-N
XLogP0.38
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide?
The IUPAC name of N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide (CID 146103803) is N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide.
What is the SMILES notation for N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide?
The canonical SMILES for N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide is CC#CC(=O)NCc1coc(CN(C)C)n1.
What is the InChIKey of N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide?
The InChIKey is PGCWLHPKPUQVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-4-5-10(15)12-6-9-8-16-11(13-9)7-14(2)3/h8H,6-7H2,1-3H3,(H,12,15).
What are the key properties of N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide?
N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide has a molecular weight of 221.26 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide is sourced from PubChem (CID 146103803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).