2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol

C30H32N2O5 — CID 22615075

IUPAC2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol
SMILESCc1c(COc2ccc3oc(C(C)(C)O)cc3c2)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C30H32N2O5/c1-20-27(19-35-23-10-11-24-22(15-23)16-28(37-24)30(2,3)33)36-26-9-4-8-25(29(20)26)34-14-6-13-32-18-21-7-5-12-31-17-21/h4-5,7-12,15-17,32-33H,6,13-14,18-19H2,1-3H3
InChIKeyOELKWCREEWEJAL-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.25
Rot. Bonds11

About 2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol

2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol (PubChem CID 22615075) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol
PubChem CID22615075
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol
SMILESCc1c(COc2ccc3oc(C(C)(C)O)cc3c2)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C30H32N2O5/c1-20-27(19-35-23-10-11-24-22(15-23)16-28(37-24)30(2,3)33)36-26-9-4-8-25(29(20)26)34-14-6-13-32-18-21-7-5-12-31-17-21/h4-5,7-12,15-17,32-33H,6,13-14,18-19H2,1-3H3
InChIKeyOELKWCREEWEJAL-UHFFFAOYSA-N
XLogP6.25
TPSA89.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614962
3-[[3-methyl-2-[(2,4,6-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614968
3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615001
ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
CID 68656626
3-[[3-methyl-2-(2-phenylethylsulfanylmethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615022
3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine
CID 22615101
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
[4-(3-amino-4-pyridin-3-ylbutoxy)-3-methyl-1-benzofuran-2-yl]methanol
CID 70219903

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol (CID 22615075) is 2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol is Cc1c(COc2ccc3oc(C(C)(C)O)cc3c2)oc2cccc(OCCCNCc3cccnc3)c12.
What is the InChIKey of 2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol?
The InChIKey is OELKWCREEWEJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-20-27(19-35-23-10-11-24-22(15-23)16-28(37-24)30(2,3)33)36-26-9-4-8-25(29(20)26)34-14-6-13-32-18-21-7-5-12-31-17-21/h4-5,7-12,15-17,32-33H,6,13-14,18-19H2,1-3H3.
What are the key properties of 2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol?
2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol has a molecular weight of 500.60 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol is sourced from PubChem (CID 22615075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).