[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate

C24H30N2O4 — CID 130347169

About [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate (PubChem CID 130347169) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
• PubChem CID: 130347169
• Molecular Formula: C24H30N2O4
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.22
• IUPAC Name: [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
• SMILES: CC(C)(C)OCCC(C)(C)OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
• InChI: InChI=1S/C24H30N2O4/c1-23(2,3)29-15-14-24(4,5)30-22(28)26-21-12-8-19(9-13-21)16-18-6-10-20(11-7-18)25-17-27/h6-13H,14-16H2,1-5H3,(H,26,28)
• InChIKey: JUNPIWOZHJFJDH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?

The IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate (CID 130347169) is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate.

What is the SMILES notation for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?

The canonical SMILES for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate is CC(C)(C)OCCC(C)(C)OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.

What is the InChIKey of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?

The InChIKey is JUNPIWOZHJFJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-23(2,3)29-15-14-24(4,5)30-22(28)26-21-12-8-19(9-13-21)16-18-6-10-20(11-7-18)25-17-27/h6-13H,14-16H2,1-5H3,(H,26,28).

What are the key properties of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate has a molecular weight of 410.51 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 130347169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).