(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide

C29H25N3O3 — CID 126212954

About (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide

(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide (PubChem CID 126212954) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
• PubChem CID: 126212954
• Molecular Formula: C29H25N3O3
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.19
• IUPAC Name: (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
• SMILES: CCOc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H25N3O3/c1-2-34-28-17-21(19-31-32-29(33)26(18-30)23-9-4-3-5-10-23)15-16-27(28)35-20-24-13-8-12-22-11-6-7-14-25(22)24/h3-17,19,26H,2,20H2,1H3,(H,32,33)/b31-19-/t26-/m1/s1
• InChIKey: WUYJXCUDOKEMNR-LLLIGWKVSA-N
• XLogP: 5.57
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide?

The IUPAC name of (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide (CID 126212954) is (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide.

What is the SMILES notation for (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide?

The canonical SMILES for (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide is CCOc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCc1cccc2ccccc12.

What is the InChIKey of (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide?

The InChIKey is WUYJXCUDOKEMNR-LLLIGWKVSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-2-34-28-17-21(19-31-32-29(33)26(18-30)23-9-4-3-5-10-23)15-16-27(28)35-20-24-13-8-12-22-11-6-7-14-25(22)24/h3-17,19,26H,2,20H2,1H3,(H,32,33)/b31-19-/t26-/m1/s1.

What are the key properties of (2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide?

(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide has a molecular weight of 463.54 g/mol, XLogP of 5.57, 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-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126212954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).