tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate

C24H29BrClN3O5 — CID 108920247

About tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate (PubChem CID 108920247) has the molecular formula C24H29BrClN3O5 and a molecular weight of 554.87 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate
• PubChem CID: 108920247
• Molecular Formula: C24H29BrClN3O5
• Molecular Weight: 554.87 g/mol
• Exact Mass: 553.10
• IUPAC Name: tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)CCCOc1ccc(Br)cc1Cl
• InChI: InChI=1S/C24H29BrClN3O5/c1-24(2,3)34-23(32)27-13-12-22(31)29-19-8-5-4-7-18(19)28-21(30)9-6-14-33-20-11-10-16(25)15-17(20)26/h4-5,7-8,10-11,15H,6,9,12-14H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)
• InChIKey: CCFZYCQGABOZAR-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.87
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
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 N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate (CID 108920247) is tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)CCCOc1ccc(Br)cc1Cl.

What is the InChIKey of tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate?

The InChIKey is CCFZYCQGABOZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN3O5/c1-24(2,3)34-23(32)27-13-12-22(31)29-19-8-5-4-7-18(19)28-21(30)9-6-14-33-20-11-10-16(25)15-17(20)26/h4-5,7-8,10-11,15H,6,9,12-14H2,1-3H3,(H,27,32)(H,28,30)(H,29,31).

What are the key properties of tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate has a molecular weight of 554.87 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).