(2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide

C₂₀H₂₃BrN₂O₂ — CID 7039261

About (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide

(2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide (PubChem CID 7039261) has the molecular formula C₂₀H₂₃BrN₂O₂ and a molecular weight of 403.32 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
• PubChem CID: 7039261
• Molecular Formula: C₂₀H₂₃BrN₂O₂
• Molecular Weight: 403.32 g/mol
• Exact Mass: 402.09
• IUPAC Name: (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
• SMILES: Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)N/N=C\c1cccc(Br)c1
• InChI: InChI=1S/C20H23BrN2O2/c1-13(2)17-9-8-14(3)19(11-17)25-15(4)20(24)23-22-12-16-6-5-7-18(21)10-16/h5-13,15H,1-4H3,(H,23,24)/b22-12-/t15-/m0/s1
• InChIKey: MQZZTRBJKWGZGL-QZDMBBGESA-N
• XLogP: 4.80
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.32
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?

The IUPAC name of (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide (CID 7039261) is (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide.

What is the SMILES notation for (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?

The canonical SMILES for (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide is Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)N/N=C\c1cccc(Br)c1.

What is the InChIKey of (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?

The InChIKey is MQZZTRBJKWGZGL-QZDMBBGESA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-13(2)17-9-8-14(3)19(11-17)25-15(4)20(24)23-22-12-16-6-5-7-18(21)10-16/h5-13,15H,1-4H3,(H,23,24)/b22-12-/t15-/m0/s1.

What are the key properties of (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?

(2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide has a molecular weight of 403.32 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 7039261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7039261 — identifiers, structure, computed properties (public domain)

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