N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide

C26H21N3O3 — CID 71473900

IUPACN-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H21N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h2-17H,1H2,(H2,27,28)(H,29,30)
InChIKeyCAWFKHMTDSKZFM-UHFFFAOYSA-N
MW423.47 g/mol
LogP6.04
Rot. Bonds7

About N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide

N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 71473900) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
PubChem CID71473900
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC NameN-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H21N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h2-17H,1H2,(H2,27,28)(H,29,30)
InChIKeyCAWFKHMTDSKZFM-UHFFFAOYSA-N
XLogP6.04
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide (CID 71473900) is N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The InChIKey is CAWFKHMTDSKZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h2-17H,1H2,(H2,27,28)(H,29,30).
What are the key properties of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 423.47 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 71473900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).