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

C28H36N4O4 — CID 144934639

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

tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate;ethane (PubChem CID 144934639) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate;ethane
• PubChem CID: 144934639
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate;ethane
• SMILES: CC.CCC(C)(NC(=O)OC(C)(C)C)c1ccc(Nc2nc(-c3ccccc3)ccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C26H30N4O4.C2H6/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;1-2/h7-17H,6H2,1-5H3,(H,27,28)(H,29,31);1-2H3
• InChIKey: XYARTDGHVJMKPK-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 106.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	7.58
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;ethane?

The IUPAC name of tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate;ethane (CID 144934639) is tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate;ethane.

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

The canonical SMILES for tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate;ethane is CC.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;ethane?

The InChIKey is XYARTDGHVJMKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4.C2H6/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;1-2/h7-17H,6H2,1-5H3,(H,27,28)(H,29,31);1-2H3.

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

tert-butyl N-[2-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]carbamate;ethane has a molecular weight of 492.62 g/mol, XLogP of 7.58, 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;ethane is sourced from PubChem (CID 144934639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).