2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide

C20H28N4O4 — CID 169079678

IUPAC2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide
SMILESCc1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#CC(C)(C)C)c1
InChIInChI=1S/C20H28N4O4/c1-16-7-5-8-17(13-16)28-15-19(23-24-21)27-12-11-26-14-18(25)22-10-6-9-20(2,3)4/h5,7-8,13,19H,10-12,14-15H2,1-4H3,(H,22,25)
InChIKeyOKRLFSBRDXTROP-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.21
Rot. Bonds11

About 2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide

2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide (PubChem CID 169079678) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide.

Molecular Properties

Compound Name2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide
PubChem CID169079678
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide
SMILESCc1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#CC(C)(C)C)c1
InChIInChI=1S/C20H28N4O4/c1-16-7-5-8-17(13-16)28-15-19(23-24-21)27-12-11-26-14-18(25)22-10-6-9-20(2,3)4/h5,7-8,13,19H,10-12,14-15H2,1-4H3,(H,22,25)
InChIKeyOKRLFSBRDXTROP-UHFFFAOYSA-N
XLogP3.21
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155048686
3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide
CID 164792384
CID 156744605
CID 156744605
3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 159308381
1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate
CID 166770573
N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide
CID 155048765
1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
CID 137418489
3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide
CID 168756251
3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide
CID 153336620
[[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135179047
[[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165038179
2-ethoxy-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 17140856

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide?
The IUPAC name of 2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide (CID 169079678) is 2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide.
What is the SMILES notation for 2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide?
The canonical SMILES for 2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide is Cc1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#CC(C)(C)C)c1.
What is the InChIKey of 2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide?
The InChIKey is OKRLFSBRDXTROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-16-7-5-8-17(13-16)28-15-19(23-24-21)27-12-11-26-14-18(25)22-10-6-9-20(2,3)4/h5,7-8,13,19H,10-12,14-15H2,1-4H3,(H,22,25).
What are the key properties of 2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide?
2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide has a molecular weight of 388.47 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide is sourced from PubChem (CID 169079678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).