[(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

C34H37N3O5 — CID 23836710

About [(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

[(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (PubChem CID 23836710) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is [(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.

Molecular Properties

• Compound Name: [(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
• PubChem CID: 23836710
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: [(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
• SMILES: CC(C)(CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1cccc2ccccc12)c1ccccc1OCCO
• InChI: InChI=1S/C34H37N3O5/c1-34(2,21-10-9-20-31(39)36-29-17-7-6-16-27(29)35)32(26-15-5-8-19-30(26)41-23-22-38)42-33(40)37-28-18-11-13-24-12-3-4-14-25(24)28/h3-9,11-20,32,38H,10,21-23,35H2,1-2H3,(H,36,39)(H,37,40)/b20-9+/t32-/m1/s1
• InChIKey: COTSQXBFRVKCBG-IRLYKYNYSA-N
• XLogP: 7.08
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	7.08
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)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?

The IUPAC name of [(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (CID 23836710) is [(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.

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

The canonical SMILES for [(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is CC(C)(CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1cccc2ccccc12)c1ccccc1OCCO.

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

The InChIKey is COTSQXBFRVKCBG-IRLYKYNYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-34(2,21-10-9-20-31(39)36-29-17-7-6-16-27(29)35)32(26-15-5-8-19-30(26)41-23-22-38)42-33(40)37-28-18-11-13-24-12-3-4-14-25(24)28/h3-9,11-20,32,38H,10,21-23,35H2,1-2H3,(H,36,39)(H,37,40)/b20-9+/t32-/m1/s1.

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

[(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate has a molecular weight of 567.69 g/mol, XLogP of 7.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 23836710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).