N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

C40H51NO3Si — CID 57069727

About N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine (PubChem CID 57069727) has the molecular formula C40H51NO3Si and a molecular weight of 621.94 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine.

Molecular Properties

• Compound Name: N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
• PubChem CID: 57069727
• Molecular Formula: C40H51NO3Si
• Molecular Weight: 621.94 g/mol
• Exact Mass: 621.36
• IUPAC Name: N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
• SMILES: CC[Si](CC)(CC)O[C@H](COc1ccccc1)CN(Cc1ccccc1)C1CCCc2ccc(OCc3ccccc3)cc2C1
• InChI: InChI=1S/C40H51NO3Si/c1-4-45(5-2,6-3)44-40(32-43-38-23-14-9-15-24-38)30-41(29-33-17-10-7-11-18-33)37-22-16-21-35-25-26-39(28-36(35)27-37)42-31-34-19-12-8-13-20-34/h7-15,17-20,23-26,28,37,40H,4-6,16,21-22,27,29-32H2,1-3H3/t37?,40-/m0/s1
• InChIKey: YRDJBIRZOCCOSY-VVHXLKTESA-N
• XLogP: 9.48
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.94
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?

The IUPAC name of N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine (CID 57069727) is N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine.

What is the SMILES notation for N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?

The canonical SMILES for N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine is CC[Si](CC)(CC)O[C@H](COc1ccccc1)CN(Cc1ccccc1)C1CCCc2ccc(OCc3ccccc3)cc2C1.

What is the InChIKey of N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?

The InChIKey is YRDJBIRZOCCOSY-VVHXLKTESA-N. The full InChI is InChI=1S/C40H51NO3Si/c1-4-45(5-2,6-3)44-40(32-43-38-23-14-9-15-24-38)30-41(29-33-17-10-7-11-18-33)37-22-16-21-35-25-26-39(28-36(35)27-37)42-31-34-19-12-8-13-20-34/h7-15,17-20,23-26,28,37,40H,4-6,16,21-22,27,29-32H2,1-3H3/t37?,40-/m0/s1.

What are the key properties of N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?

N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine has a molecular weight of 621.94 g/mol, XLogP of 9.48, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine is sourced from PubChem (CID 57069727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).