(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide

C24H20FN3O3 — CID 126200771

IUPAC(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCc1ccccc1F
InChIInChI=1S/C24H20FN3O3/c1-30-23-13-17(11-12-22(23)31-16-19-9-5-6-10-21(19)25)15-27-28-24(29)20(14-26)18-7-3-2-4-8-18/h2-13,15,20H,16H2,1H3,(H,28,29)/b27-15-/t20-/m1/s1
InChIKeyMVZXCQCGFJFLDB-UXLQVQPCSA-N
MW417.44 g/mol
LogP4.17
Rot. Bonds8

About (2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide

(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide (PubChem CID 126200771) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is (2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
PubChem CID126200771
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCc1ccccc1F
InChIInChI=1S/C24H20FN3O3/c1-30-23-13-17(11-12-22(23)31-16-19-9-5-6-10-21(19)25)15-27-28-24(29)20(14-26)18-7-3-2-4-8-18/h2-13,15,20H,16H2,1H3,(H,28,29)/b27-15-/t20-/m1/s1
InChIKeyMVZXCQCGFJFLDB-UXLQVQPCSA-N
XLogP4.17
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(2R)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126201806
(2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide
CID 126201266
[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 5426340
(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126205794
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 126212954
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4258578
2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110338078
[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046
(2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126204131
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 110514772
N'-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-propyloxamide
CID 8930740
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126201818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide?
The IUPAC name of (2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide (CID 126200771) is (2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for (2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide is COc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCc1ccccc1F.
What is the InChIKey of (2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide?
The InChIKey is MVZXCQCGFJFLDB-UXLQVQPCSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-30-23-13-17(11-12-22(23)31-16-19-9-5-6-10-21(19)25)15-27-28-24(29)20(14-26)18-7-3-2-4-8-18/h2-13,15,20H,16H2,1H3,(H,28,29)/b27-15-/t20-/m1/s1.
What are the key properties of (2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide?
(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide has a molecular weight of 417.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126200771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).