3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

C27H29FN2O3 — CID 22615001

IUPAC3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCc1c(CCCOc2cccc(F)c2)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C27H29FN2O3/c1-20-24(12-5-15-31-23-9-2-8-22(28)17-23)33-26-11-3-10-25(27(20)26)32-16-6-14-30-19-21-7-4-13-29-18-21/h2-4,7-11,13,17-18,30H,5-6,12,14-16,19H2,1H3
InChIKeyQTMCVKLOINHCPK-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.85
Rot. Bonds12

About 3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine (PubChem CID 22615001) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
PubChem CID22615001
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCc1c(CCCOc2cccc(F)c2)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C27H29FN2O3/c1-20-24(12-5-15-31-23-9-2-8-22(28)17-23)33-26-11-3-10-25(27(20)26)32-16-6-14-30-19-21-7-4-13-29-18-21/h2-4,7-11,13,17-18,30H,5-6,12,14-16,19H2,1H3
InChIKeyQTMCVKLOINHCPK-UHFFFAOYSA-N
XLogP5.85
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-methyl-2-[(2,4,6-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614968
3-[[3-methyl-2-(2-phenylethylsulfanylmethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615022
3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614962
2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol
CID 22615075
3-[[3-methyl-2-[[2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-5-yl]oxymethyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615031
4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine
CID 68655433
ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
CID 68656626
3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
CID 22615056
2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 68655897
ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 510561
[3-methyl-4-[3-[methyl(pyridin-3-ylmethyl)amino]propoxy]-1-benzofuran-2-yl]methanol
CID 22615073
3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine
CID 22615101

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine (CID 22615001) is 3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine is Cc1c(CCCOc2cccc(F)c2)oc2cccc(OCCCNCc3cccnc3)c12.
What is the InChIKey of 3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The InChIKey is QTMCVKLOINHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-20-24(12-5-15-31-23-9-2-8-22(28)17-23)33-26-11-3-10-25(27(20)26)32-16-6-14-30-19-21-7-4-13-29-18-21/h2-4,7-11,13,17-18,30H,5-6,12,14-16,19H2,1H3.
What are the key properties of 3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine has a molecular weight of 448.54 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 22615001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).