ethyl 2-anilino-6-azido-2-cyanohexanoate

C15H19N5O2 — CID 172561805

IUPACethyl 2-anilino-6-azido-2-cyanohexanoate
SMILESCCOC(=O)C(C#N)(CCCCN=[N+]=[N-])Nc1ccccc1
InChIInChI=1S/C15H19N5O2/c1-2-22-14(21)15(12-16,10-6-7-11-18-20-17)19-13-8-4-3-5-9-13/h3-5,8-9,19H,2,6-7,10-11H2,1H3
InChIKeyYTSZOONNSWBMBS-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.40
Rot. Bonds9

About ethyl 2-anilino-6-azido-2-cyanohexanoate

ethyl 2-anilino-6-azido-2-cyanohexanoate (PubChem CID 172561805) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 2-anilino-6-azido-2-cyanohexanoate.

Molecular Properties

Compound Nameethyl 2-anilino-6-azido-2-cyanohexanoate
PubChem CID172561805
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Nameethyl 2-anilino-6-azido-2-cyanohexanoate
SMILESCCOC(=O)C(C#N)(CCCCN=[N+]=[N-])Nc1ccccc1
InChIInChI=1S/C15H19N5O2/c1-2-22-14(21)15(12-16,10-6-7-11-18-20-17)19-13-8-4-3-5-9-13/h3-5,8-9,19H,2,6-7,10-11H2,1H3
InChIKeyYTSZOONNSWBMBS-UHFFFAOYSA-N
XLogP3.40
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.40
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

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CID 80558019
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diethyl 2-azido-2-phenylpropanedioate
CID 14066098
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
ethyl 4-azido-2,2-dimethylbutanoate
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ethyl 2-anilino-2-(5-bromofuran-2-yl)propanoate
CID 104653374
ethyl 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 59200602
2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile
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ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54539883
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CID 66188930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-6-azido-2-cyanohexanoate?
The IUPAC name of ethyl 2-anilino-6-azido-2-cyanohexanoate (CID 172561805) is ethyl 2-anilino-6-azido-2-cyanohexanoate.
What is the SMILES notation for ethyl 2-anilino-6-azido-2-cyanohexanoate?
The canonical SMILES for ethyl 2-anilino-6-azido-2-cyanohexanoate is CCOC(=O)C(C#N)(CCCCN=[N+]=[N-])Nc1ccccc1.
What is the InChIKey of ethyl 2-anilino-6-azido-2-cyanohexanoate?
The InChIKey is YTSZOONNSWBMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-2-22-14(21)15(12-16,10-6-7-11-18-20-17)19-13-8-4-3-5-9-13/h3-5,8-9,19H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-anilino-6-azido-2-cyanohexanoate?
ethyl 2-anilino-6-azido-2-cyanohexanoate has a molecular weight of 301.35 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-6-azido-2-cyanohexanoate is sourced from PubChem (CID 172561805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).