[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

C28H30BrN3O5 — CID 23808125

About [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23808125) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• PubChem CID: 23808125
• Molecular Formula: C28H30BrN3O5
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.14
• IUPAC Name: [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• SMILES: CC(C)(/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1
• InChI: InChI=1S/C28H30BrN3O5/c1-28(2,15-14-25(34)32-24-9-4-3-8-23(24)30)26(19-6-5-7-22(18-19)36-17-16-33)37-27(35)31-21-12-10-20(29)11-13-21/h3-15,18,26,33H,16-17,30H2,1-2H3,(H,31,35)(H,32,34)/b15-14+/t26-/m1/s1
• InChIKey: ULKIRPLHADNBKG-ZUSJUXBOSA-N
• XLogP: 5.91
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The IUPAC name of [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (CID 23808125) is [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

What is the SMILES notation for [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The canonical SMILES for [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is CC(C)(/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1.

What is the InChIKey of [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The InChIKey is ULKIRPLHADNBKG-ZUSJUXBOSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-28(2,15-14-25(34)32-24-9-4-3-8-23(24)30)26(19-6-5-7-22(18-19)36-17-16-33)37-27(35)31-21-12-10-20(29)11-13-21/h3-15,18,26,33H,16-17,30H2,1-2H3,(H,31,35)(H,32,34)/b15-14+/t26-/m1/s1.

What are the key properties of [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 568.47 g/mol, XLogP of 5.91, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23808125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).