methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate

C16H16N4O2 — CID 86757685

IUPACmethyl 2-[3-(azidomethyl)anilino]-2-phenylacetate
SMILESCOC(=O)C(Nc1cccc(CN=[N+]=[N-])c1)c1ccccc1
InChIInChI=1S/C16H16N4O2/c1-22-16(21)15(13-7-3-2-4-8-13)19-14-9-5-6-12(10-14)11-18-20-17/h2-10,15,19H,11H2,1H3
InChIKeyJYKRUGARWWVGPD-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.82
Rot. Bonds6

About methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate

methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate (PubChem CID 86757685) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(azidomethyl)anilino]-2-phenylacetate
PubChem CID86757685
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Namemethyl 2-[3-(azidomethyl)anilino]-2-phenylacetate
SMILESCOC(=O)C(Nc1cccc(CN=[N+]=[N-])c1)c1ccccc1
InChIInChI=1S/C16H16N4O2/c1-22-16(21)15(13-7-3-2-4-8-13)19-14-9-5-6-12(10-14)11-18-20-17/h2-10,15,19H,11H2,1H3
InChIKeyJYKRUGARWWVGPD-UHFFFAOYSA-N
XLogP3.82
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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methyl 2-phenyl-2-(3,4,5-trimethylanilino)acetate
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methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
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3-(azidomethyl)benzamide
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2-[3-(1-amino-2-oxo-2-phenylmethoxyethyl)anilino]-2-phenylacetic acid
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methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
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methyl 2-anilino-2-(3,4-dimethylphenyl)acetate
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methyl 2-(benzhydrylamino)-2-phenylacetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate?
The IUPAC name of methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate (CID 86757685) is methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate?
The canonical SMILES for methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate is COC(=O)C(Nc1cccc(CN=[N+]=[N-])c1)c1ccccc1.
What is the InChIKey of methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate?
The InChIKey is JYKRUGARWWVGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-22-16(21)15(13-7-3-2-4-8-13)19-14-9-5-6-12(10-14)11-18-20-17/h2-10,15,19H,11H2,1H3.
What are the key properties of methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate?
methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate has a molecular weight of 296.33 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate is sourced from PubChem (CID 86757685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).