[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate

C28H31N3O5 — CID 23865025

About [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate

[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate (PubChem CID 23865025) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate
• PubChem CID: 23865025
• Molecular Formula: C28H31N3O5
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate
• SMILES: CC(C)(/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccccc1)c1ccccc1OCCO
• InChI: InChI=1S/C28H31N3O5/c1-28(2,17-16-25(33)31-23-14-8-7-13-22(23)29)26(21-12-6-9-15-24(21)35-19-18-32)36-27(34)30-20-10-4-3-5-11-20/h3-17,26,32H,18-19,29H2,1-2H3,(H,30,34)(H,31,33)/b17-16+/t26-/m0/s1
• InChIKey: HPSITNFEWIOQNQ-ZOGILVBSSA-N
• XLogP: 5.15
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.15
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,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate?

The IUPAC name of [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate (CID 23865025) is [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate.

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

The canonical SMILES for [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate is CC(C)(/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccccc1)c1ccccc1OCCO.

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

The InChIKey is HPSITNFEWIOQNQ-ZOGILVBSSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-28(2,17-16-25(33)31-23-14-8-7-13-22(23)29)26(21-12-6-9-15-24(21)35-19-18-32)36-27(34)30-20-10-4-3-5-11-20/h3-17,26,32H,18-19,29H2,1-2H3,(H,30,34)(H,31,33)/b17-16+/t26-/m0/s1.

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

[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate has a molecular weight of 489.57 g/mol, XLogP of 5.15, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate is sourced from PubChem (CID 23865025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).