3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid

C28H40N2O2 — CID 91068958

About 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid

3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid (PubChem CID 91068958) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid
• PubChem CID: 91068958
• Molecular Formula: C28H40N2O2
• Molecular Weight: 436.64 g/mol
• Exact Mass: 436.31
• IUPAC Name: 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid
• SMILES: CC(C(=O)O)/C(=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C28H40N2O2/c1-16(2)21-12-10-13-22(17(3)4)25(21)29-27(20(9)28(31)32)30-26-23(18(5)6)14-11-15-24(26)19(7)8/h10-20H,1-9H3,(H,29,30)(H,31,32)
• InChIKey: BSJCIDXAGXSHTB-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 61.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.64
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid?

The IUPAC name of 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid (CID 91068958) is 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid?

The canonical SMILES for 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid is CC(C(=O)O)/C(=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid?

The InChIKey is BSJCIDXAGXSHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-16(2)21-12-10-13-22(17(3)4)25(21)29-27(20(9)28(31)32)30-26-23(18(5)6)14-11-15-24(26)19(7)8/h10-20H,1-9H3,(H,29,30)(H,31,32).

What are the key properties of 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid?

3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid has a molecular weight of 436.64 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid is sourced from PubChem (CID 91068958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).