2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone

C14H18N4O2 — CID 169326260

IUPAC2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(N=[N+]=[N-])cc(C)c1OCC(=O)N1CCCC1
InChIInChI=1S/C14H18N4O2/c1-10-7-12(16-17-15)8-11(2)14(10)20-9-13(19)18-5-3-4-6-18/h7-8H,3-6,9H2,1-2H3
InChIKeyLVWZWKRPMYZHLW-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.25
Rot. Bonds4

About 2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone

2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone (PubChem CID 169326260) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
PubChem CID169326260
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(N=[N+]=[N-])cc(C)c1OCC(=O)N1CCCC1
InChIInChI=1S/C14H18N4O2/c1-10-7-12(16-17-15)8-11(2)14(10)20-9-13(19)18-5-3-4-6-18/h7-8H,3-6,9H2,1-2H3
InChIKeyLVWZWKRPMYZHLW-UHFFFAOYSA-N
XLogP3.25
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethyl-4-pyrrolidin-1-ylphenoxy)-1-pyrrolidin-1-ylethanone
CID 168515037
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 112620584
5-bromo-3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 115961858
2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]amino]propanoic acid
CID 119349055
2-[2,6-dimethyl-4-(piperazine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone
CID 119401934
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
CID 115962201
2-[2,6-dimethyl-4-(piperazine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 119401933
2-[2,6-dimethyl-4-[3-(methylamino)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 119490646
N-(2-aminoethyl)-3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide;hydrochloride
CID 119383776
3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
CID 119362860
3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 28932844

Frequently Asked Questions

What is the IUPAC name of 2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone (CID 169326260) is 2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone is Cc1cc(N=[N+]=[N-])cc(C)c1OCC(=O)N1CCCC1.
What is the InChIKey of 2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is LVWZWKRPMYZHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-7-12(16-17-15)8-11(2)14(10)20-9-13(19)18-5-3-4-6-18/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone has a molecular weight of 274.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 169326260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).