(2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide

C17H14FN3O2 — CID 129421420

IUPAC(2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)NN=Cc1cccc(F)c1
InChIInChI=1S/C17H14FN3O2/c1-12(23-16-7-5-13(10-19)6-8-16)17(22)21-20-11-14-3-2-4-15(18)9-14/h2-9,11-12H,1H3,(H,21,22)/t12-/m0/s1
InChIKeyPEKCSSBOFRGIQY-LBPRGKRZSA-N
MW311.32 g/mol
LogP2.61
Rot. Bonds5

About (2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide

(2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide (PubChem CID 129421420) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is (2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide
PubChem CID129421420
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name(2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)NN=Cc1cccc(F)c1
InChIInChI=1S/C17H14FN3O2/c1-12(23-16-7-5-13(10-19)6-8-16)17(22)21-20-11-14-3-2-4-15(18)9-14/h2-9,11-12H,1H3,(H,21,22)/t12-/m0/s1
InChIKeyPEKCSSBOFRGIQY-LBPRGKRZSA-N
XLogP2.61
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide (CID 129421420) is (2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide is C[C@H](Oc1ccc(C#N)cc1)C(=O)NN=Cc1cccc(F)c1.
What is the InChIKey of (2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide?
The InChIKey is PEKCSSBOFRGIQY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-12(23-16-7-5-13(10-19)6-8-16)17(22)21-20-11-14-3-2-4-15(18)9-14/h2-9,11-12H,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide?
(2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide has a molecular weight of 311.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide is sourced from PubChem (CID 129421420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).