methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate

C17H17N3O3 — CID 133392532

IUPACmethyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(Nc2cccc(C#N)n2)cc1
InChIInChI=1S/C17H17N3O3/c1-22-17(21)6-3-11-23-15-9-7-13(8-10-15)19-16-5-2-4-14(12-18)20-16/h2,4-5,7-10H,3,6,11H2,1H3,(H,19,20)
InChIKeyGVYPVGLPBLUGHS-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.03
Rot. Bonds7

About methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate

methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate (PubChem CID 133392532) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate
PubChem CID133392532
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(Nc2cccc(C#N)n2)cc1
InChIInChI=1S/C17H17N3O3/c1-22-17(21)6-3-11-23-15-9-7-13(8-10-15)19-16-5-2-4-14(12-18)20-16/h2,4-5,7-10H,3,6,11H2,1H3,(H,19,20)
InChIKeyGVYPVGLPBLUGHS-UHFFFAOYSA-N
XLogP3.03
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate (CID 133392532) is methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate is COC(=O)CCCOc1ccc(Nc2cccc(C#N)n2)cc1.
What is the InChIKey of methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate?
The InChIKey is GVYPVGLPBLUGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-22-17(21)6-3-11-23-15-9-7-13(8-10-15)19-16-5-2-4-14(12-18)20-16/h2,4-5,7-10H,3,6,11H2,1H3,(H,19,20).
What are the key properties of methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate?
methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate has a molecular weight of 311.34 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate is sourced from PubChem (CID 133392532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).