1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane

C51H58N4O5 — CID 167478994

About 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane

1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane (PubChem CID 167478994) has the molecular formula C51H58N4O5 and a molecular weight of 807.05 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane
• PubChem CID: 167478994
• Molecular Formula: C51H58N4O5
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.44
• IUPAC Name: 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane
• SMILES: CC.O=C1CCN(c2ccc(OCC(=O)N3CCN(CCCCOc4ccc(C5c6ccc(Cc7ccccc7)cc6CCC5c5ccccc5)cc4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C49H52N4O5.C2H6/c54-46-25-27-53(49(56)50-46)41-17-21-43(22-18-41)58-35-47(55)52-30-28-51(29-31-52)26-7-8-32-57-42-19-14-39(15-20-42)48-44(38-11-5-2-6-12-38)24-16-40-34-37(13-23-45(40)48)33-36-9-3-1-4-10-36;1-2/h1-6,9-15,17-23,34,44,48H,7-8,16,24-33,35H2,(H,50,54,56);1-2H3
• InChIKey: BWGIITLZBCMASJ-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane?

The IUPAC name of 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane (CID 167478994) is 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane.

What is the SMILES notation for 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane?

The canonical SMILES for 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane is CC.O=C1CCN(c2ccc(OCC(=O)N3CCN(CCCCOc4ccc(C5c6ccc(Cc7ccccc7)cc6CCC5c5ccccc5)cc4)CC3)cc2)C(=O)N1.

What is the InChIKey of 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane?

The InChIKey is BWGIITLZBCMASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52N4O5.C2H6/c54-46-25-27-53(49(56)50-46)41-17-21-43(22-18-41)58-35-47(55)52-30-28-51(29-31-52)26-7-8-32-57-42-19-14-39(15-20-42)48-44(38-11-5-2-6-12-38)24-16-40-34-37(13-23-45(40)48)33-36-9-3-1-4-10-36;1-2/h1-6,9-15,17-23,34,44,48H,7-8,16,24-33,35H2,(H,50,54,56);1-2H3.

What are the key properties of 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane?

1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane has a molecular weight of 807.05 g/mol, XLogP of 8.99, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[4-[4-(6-benzyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione;ethane is sourced from PubChem (CID 167478994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).