tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate

C26H30N4O4 — CID 144934640

About tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate

tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate (PubChem CID 144934640) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate
• PubChem CID: 144934640
• Molecular Formula: C26H30N4O4
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.23
• IUPAC Name: tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate
• SMILES: CCC(C)(NC(=O)OC(C)(C)C)c1ccc(Nc2nc(-c3ccccc3)ccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C26H30N4O4/c1-6-26(5,29-24(31)34-25(2,3)4)19-12-14-20(15-13-19)27-23-22(30(32)33)17-16-21(28-23)18-10-8-7-9-11-18/h7-17H,6H2,1-5H3,(H,27,28)(H,29,31)
• InChIKey: ZRCDXYWMOHDEAH-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 106.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate (CID 144934640) is tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate is CCC(C)(NC(=O)OC(C)(C)C)c1ccc(Nc2nc(-c3ccccc3)ccc2[N+](=O)[O-])cc1.

What is the InChIKey of tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate?

The InChIKey is ZRCDXYWMOHDEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-6-26(5,29-24(31)34-25(2,3)4)19-12-14-20(15-13-19)27-23-22(30(32)33)17-16-21(28-23)18-10-8-7-9-11-18/h7-17H,6H2,1-5H3,(H,27,28)(H,29,31).

What are the key properties of tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate?

tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 144934640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).