tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate

C26H42N2O4 — CID 134509441

About tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 134509441) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 134509441
• Molecular Formula: C26H42N2O4
• Molecular Weight: 446.63 g/mol
• Exact Mass: 446.31
• IUPAC Name: tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(CCCCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H42N2O4/c1-20-12-13-22(21(18-20)10-8-9-11-23(29)31-25(2,3)4)19-27-14-16-28(17-15-27)24(30)32-26(5,6)7/h12-13,18H,8-11,14-17,19H2,1-7H3
• InChIKey: JCIXOYUBCMHSJN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate (CID 134509441) is tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(CCCCC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is JCIXOYUBCMHSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-20-12-13-22(21(18-20)10-8-9-11-23(29)31-25(2,3)4)19-27-14-16-28(17-15-27)24(30)32-26(5,6)7/h12-13,18H,8-11,14-17,19H2,1-7H3.

What are the key properties of tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 446.63 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134509441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).