4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline

C20H25N5O3 — CID 172537243

IUPAC4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(OCCOCCOCCN=[N+]=[N-])nc2)cc1
InChIInChI=1S/C20H25N5O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)28-15-14-27-13-12-26-11-10-24-25-21/h2-9,16,22H,10-15H2,1H3/b3-2+
InChIKeyVMCYZULRBICOSE-NSCUHMNNSA-N
MW383.45 g/mol
LogP4.02
Rot. Bonds13

About 4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline

4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline (PubChem CID 172537243) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline
PubChem CID172537243
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(OCCOCCOCCN=[N+]=[N-])nc2)cc1
InChIInChI=1S/C20H25N5O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)28-15-14-27-13-12-26-11-10-24-25-21/h2-9,16,22H,10-15H2,1H3/b3-2+
InChIKeyVMCYZULRBICOSE-NSCUHMNNSA-N
XLogP4.02
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline?
The IUPAC name of 4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline (CID 172537243) is 4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline.
What is the SMILES notation for 4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline?
The canonical SMILES for 4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline is CNc1ccc(/C=C/c2ccc(OCCOCCOCCN=[N+]=[N-])nc2)cc1.
What is the InChIKey of 4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline?
The InChIKey is VMCYZULRBICOSE-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)28-15-14-27-13-12-26-11-10-24-25-21/h2-9,16,22H,10-15H2,1H3/b3-2+.
What are the key properties of 4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline?
4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline has a molecular weight of 383.45 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline is sourced from PubChem (CID 172537243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).