6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C31H38N2O3 — CID 66627754

IUPAC6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2)c(NCCCc2ccc(OCCN3CCC3)cc2)c1
InChIInChI=1S/C31H38N2O3/c1-35-29-13-14-30(26-8-7-25-21-27(34)10-9-24(25)20-26)31(22-29)32-15-2-4-23-5-11-28(12-6-23)36-19-18-33-16-3-17-33/h5-6,9-14,21-22,26,32,34H,2-4,7-8,15-20H2,1H3
InChIKeySLNGJMAGOBASSF-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.80
Rot. Bonds11

About 6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627754) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID66627754
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2)c(NCCCc2ccc(OCCN3CCC3)cc2)c1
InChIInChI=1S/C31H38N2O3/c1-35-29-13-14-30(26-8-7-25-21-27(34)10-9-24(25)20-26)31(22-29)32-15-2-4-23-5-11-28(12-6-23)36-19-18-33-16-3-17-33/h5-6,9-14,21-22,26,32,34H,2-4,7-8,15-20H2,1H3
InChIKeySLNGJMAGOBASSF-UHFFFAOYSA-N
XLogP5.80
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627754) is 6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1ccc(C2CCc3cc(O)ccc3C2)c(NCCCc2ccc(OCCN3CCC3)cc2)c1.
What is the InChIKey of 6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is SLNGJMAGOBASSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-35-29-13-14-30(26-8-7-25-21-27(34)10-9-24(25)20-26)31(22-29)32-15-2-4-23-5-11-28(12-6-23)36-19-18-33-16-3-17-33/h5-6,9-14,21-22,26,32,34H,2-4,7-8,15-20H2,1H3.
What are the key properties of 6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 486.66 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).