6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C34H46N2O4 — CID 66627425

About 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627425) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66627425
• Molecular Formula: C34H46N2O4
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.35
• IUPAC Name: 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1cc(NCCCc2ccc(OCCN(C)C(C)(C)C)cc2)c(C2CCc3cc(O)ccc3C2)cc1OC
• InChI: InChI=1S/C34H46N2O4/c1-34(2,3)36(4)18-19-40-29-15-9-24(10-16-29)8-7-17-35-31-23-33(39-6)32(38-5)22-30(31)27-12-11-26-21-28(37)14-13-25(26)20-27/h9-10,13-16,21-23,27,35,37H,7-8,11-12,17-20H2,1-6H3
• InChIKey: CPXCYBJNXXFLGZ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 63.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
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-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627425) is 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1cc(NCCCc2ccc(OCCN(C)C(C)(C)C)cc2)c(C2CCc3cc(O)ccc3C2)cc1OC.

What is the InChIKey of 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is CPXCYBJNXXFLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O4/c1-34(2,3)36(4)18-19-40-29-15-9-24(10-16-29)8-7-17-35-31-23-33(39-6)32(38-5)22-30(31)27-12-11-26-21-28(37)14-13-25(26)20-27/h9-10,13-16,21-23,27,35,37H,7-8,11-12,17-20H2,1-6H3.

What are the key properties of 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 546.75 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[4-[2-[tert-butyl(methyl)amino]ethoxy]phenyl]propylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).