(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide

C26H25N3O3 — CID 126201818

IUPAC(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCc1cccc(C)c1
InChIInChI=1S/C26H25N3O3/c1-3-31-25-15-20(12-13-24(25)32-18-21-9-7-8-19(2)14-21)17-28-29-26(30)23(16-27)22-10-5-4-6-11-22/h4-15,17,23H,3,18H2,1-2H3,(H,29,30)/b28-17-/t23-/m1/s1
InChIKeyRBHXHMOEOZNQLC-TYNJROEQSA-N
MW427.50 g/mol
LogP4.73
Rot. Bonds9

About (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide

(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide (PubChem CID 126201818) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
PubChem CID126201818
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCc1cccc(C)c1
InChIInChI=1S/C26H25N3O3/c1-3-31-25-15-20(12-13-24(25)32-18-21-9-7-8-19(2)14-21)17-28-29-26(30)23(16-27)22-10-5-4-6-11-22/h4-15,17,23H,3,18H2,1-2H3,(H,29,30)/b28-17-/t23-/m1/s1
InChIKeyRBHXHMOEOZNQLC-TYNJROEQSA-N
XLogP4.73
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.73
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-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126204131
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 126212954
(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126205794
(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 137059469
1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5092049
N'-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19660242
(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126200771
(2S)-2-cyano-2-phenyl-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126213918
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3275320
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4593284
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5237961
(2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide
CID 126201266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide?
The IUPAC name of (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide (CID 126201818) is (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide is CCOc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCc1cccc(C)c1.
What is the InChIKey of (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide?
The InChIKey is RBHXHMOEOZNQLC-TYNJROEQSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-3-31-25-15-20(12-13-24(25)32-18-21-9-7-8-19(2)14-21)17-28-29-26(30)23(16-27)22-10-5-4-6-11-22/h4-15,17,23H,3,18H2,1-2H3,(H,29,30)/b28-17-/t23-/m1/s1.
What are the key properties of (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide?
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide has a molecular weight of 427.50 g/mol, XLogP of 4.73, 9 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)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126201818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).