Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate

C₂₁H₂₆N₄O₄ — CID 3874663

About Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate

Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate (PubChem CID 3874663) has the molecular formula C₂₁H₂₆N₄O₄ and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
• PubChem CID: 3874663
• Molecular Formula: C₂₁H₂₆N₄O₄
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.20
• IUPAC Name: tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)NN=Cc1ccncc1
• InChI: InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)24-18(15-28-14-17-7-5-4-6-8-17)19(26)25-23-13-16-9-11-22-12-10-16/h4-13,18H,14-15H2,1-3H3,(H,24,27)(H,25,26)
• InChIKey: PYNMRCMXLUZNQJ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 101.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate (CID 3874663) is tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)NN=Cc1ccncc1.

What is the InChIKey of Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate?

The InChIKey is PYNMRCMXLUZNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)24-18(15-28-14-17-7-5-4-6-8-17)19(26)25-23-13-16-9-11-22-12-10-16/h4-13,18H,14-15H2,1-3H3,(H,24,27)(H,25,26).

What are the key properties of Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate?

Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 3874663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3874663 — identifiers, structure, computed properties (public domain)

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