3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine

C31H47N3O5 — CID 70897010

IUPAC3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc2cc(-c3ccc(OCCCN(C)CCOCCOCCN(C)C)cc3)oc2c1
InChIInChI=1S/C31H47N3O5/c1-32(2)14-6-18-38-29-13-10-27-24-30(39-31(27)25-29)26-8-11-28(12-9-26)37-19-7-15-34(5)17-21-36-23-22-35-20-16-33(3)4/h8-13,24-25H,6-7,14-23H2,1-5H3
InChIKeyOTYASXSBWCXRRZ-UHFFFAOYSA-N
MW541.73 g/mol
LogP4.73
Rot. Bonds20

About 3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 70897010) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is 3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID70897010
Molecular FormulaC31H47N3O5
Molecular Weight541.73 g/mol
Exact Mass541.35
IUPAC Name3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc2cc(-c3ccc(OCCCN(C)CCOCCOCCN(C)C)cc3)oc2c1
InChIInChI=1S/C31H47N3O5/c1-32(2)14-6-18-38-29-13-10-27-24-30(39-31(27)25-29)26-8-11-28(12-9-26)37-19-7-15-34(5)17-21-36-23-22-35-20-16-33(3)4/h8-13,24-25H,6-7,14-23H2,1-5H3
InChIKeyOTYASXSBWCXRRZ-UHFFFAOYSA-N
XLogP4.73
TPSA59.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine (CID 70897010) is 3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc2cc(-c3ccc(OCCCN(C)CCOCCOCCN(C)C)cc3)oc2c1.
What is the InChIKey of 3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is OTYASXSBWCXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O5/c1-32(2)14-6-18-38-29-13-10-27-24-30(39-31(27)25-29)26-8-11-28(12-9-26)37-19-7-15-34(5)17-21-36-23-22-35-20-16-33(3)4/h8-13,24-25H,6-7,14-23H2,1-5H3.
What are the key properties of 3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 541.73 g/mol, XLogP of 4.73, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 70897010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).