6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C34H46N2O4 — CID 66627336

About 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627336) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66627336
• Molecular Formula: C34H46N2O4
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.35
• IUPAC Name: 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: CCCCCNCCOc1ccc(CC(C)Nc2cc(OC)c(OC)cc2C2CCc3cc(O)ccc3C2)cc1
• InChI: InChI=1S/C34H46N2O4/c1-5-6-7-16-35-17-18-40-30-14-8-25(9-15-30)19-24(2)36-32-23-34(39-4)33(38-3)22-31(32)28-11-10-27-21-29(37)13-12-26(27)20-28/h8-9,12-15,21-24,28,35-37H,5-7,10-11,16-20H2,1-4H3
• InChIKey: VESKWVUWTLBVRN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 71.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627336) is 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCCCCNCCOc1ccc(CC(C)Nc2cc(OC)c(OC)cc2C2CCc3cc(O)ccc3C2)cc1.

What is the InChIKey of 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is VESKWVUWTLBVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O4/c1-5-6-7-16-35-17-18-40-30-14-8-25(9-15-30)19-24(2)36-32-23-34(39-4)33(38-3)22-31(32)28-11-10-27-21-29(37)13-12-26(27)20-28/h8-9,12-15,21-24,28,35-37H,5-7,10-11,16-20H2,1-4H3.

What are the key properties of 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 546.75 g/mol, XLogP of 6.88, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,5-dimethoxy-2-[1-[4-[2-(pentylamino)ethoxy]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).