[2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride

C21H20Cl2N4O3 — CID 68908582

IUPAC[2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride
SMILESCCC(=O)Oc1c(N)cccc1Oc1ccc(Nc2ncccc2C#N)cc1.Cl.Cl
InChIInChI=1S/C21H18N4O3.2ClH/c1-2-19(26)28-20-17(23)6-3-7-18(20)27-16-10-8-15(9-11-16)25-21-14(13-22)5-4-12-24-21;;/h3-12H,2,23H2,1H3,(H,24,25);2*1H
InChIKeyHBXGLZUOCRYSJB-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.23
Rot. Bonds6

About [2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride

[2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride (PubChem CID 68908582) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is [2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride.

Molecular Properties

Compound Name[2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride
PubChem CID68908582
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name[2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride
SMILESCCC(=O)Oc1c(N)cccc1Oc1ccc(Nc2ncccc2C#N)cc1.Cl.Cl
InChIInChI=1S/C21H18N4O3.2ClH/c1-2-19(26)28-20-17(23)6-3-7-18(20)27-16-10-8-15(9-11-16)25-21-14(13-22)5-4-12-24-21;;/h3-12H,2,23H2,1H3,(H,24,25);2*1H
InChIKeyHBXGLZUOCRYSJB-UHFFFAOYSA-N
XLogP5.23
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride?
The IUPAC name of [2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride (CID 68908582) is [2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride.
What is the SMILES notation for [2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride?
The canonical SMILES for [2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride is CCC(=O)Oc1c(N)cccc1Oc1ccc(Nc2ncccc2C#N)cc1.Cl.Cl.
What is the InChIKey of [2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride?
The InChIKey is HBXGLZUOCRYSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3.2ClH/c1-2-19(26)28-20-17(23)6-3-7-18(20)27-16-10-8-15(9-11-16)25-21-14(13-22)5-4-12-24-21;;/h3-12H,2,23H2,1H3,(H,24,25);2*1H.
What are the key properties of [2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride?
[2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride has a molecular weight of 447.32 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[4-[(3-cyano-2-pyridinyl)amino]phenoxy]phenyl] propanoate;dihydrochloride is sourced from PubChem (CID 68908582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).