[(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate

C31H35N3O6 — CID 23921097

About [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate

[(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate (PubChem CID 23921097) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate.

Molecular Properties

• Compound Name: [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
• PubChem CID: 23921097
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
• SMILES: CC(C)(CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)NC(=O)c1ccccc1)c1ccc(OCCO)cc1
• InChI: InChI=1S/C31H35N3O6/c1-31(2,19-9-8-14-27(36)33-26-13-7-6-12-25(26)32)28(22-15-17-24(18-16-22)39-21-20-35)40-30(38)34-29(37)23-10-4-3-5-11-23/h3-8,10-18,28,35H,9,19-21,32H2,1-2H3,(H,33,36)(H,34,37,38)/b14-8+/t28-/m0/s1
• InChIKey: RVZLNESHBLUNSH-XFADDWSHSA-N
• XLogP: 5.25
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate?

The IUPAC name of [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate (CID 23921097) is [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate.

What is the SMILES notation for [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate?

The canonical SMILES for [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate is CC(C)(CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)NC(=O)c1ccccc1)c1ccc(OCCO)cc1.

What is the InChIKey of [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate?

The InChIKey is RVZLNESHBLUNSH-XFADDWSHSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-31(2,19-9-8-14-27(36)33-26-13-7-6-12-25(26)32)28(22-15-17-24(18-16-22)39-21-20-35)40-30(38)34-29(37)23-10-4-3-5-11-23/h3-8,10-18,28,35H,9,19-21,32H2,1-2H3,(H,33,36)(H,34,37,38)/b14-8+/t28-/m0/s1.

What are the key properties of [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate?

[(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate has a molecular weight of 545.64 g/mol, XLogP of 5.25, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23921097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).