(5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone

C25H25N3O3 — CID 500952

IUPAC(5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone
SMILESCc1ccc(C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C)nc1
InChIInChI=1S/C25H25N3O3/c1-17-9-10-20(28-14-17)24(29)25-18(2)23-21(7-3-8-22(23)31-25)30-13-5-12-27-16-19-6-4-11-26-15-19/h3-4,6-11,14-15,27H,5,12-13,16H2,1-2H3
InChIKeyDRSIHXSBXYQZDQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.63
Rot. Bonds9

About (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone

(5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone (PubChem CID 500952) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone
PubChem CID500952
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone
SMILESCc1ccc(C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C)nc1
InChIInChI=1S/C25H25N3O3/c1-17-9-10-20(28-14-17)24(29)25-18(2)23-21(7-3-8-22(23)31-25)30-13-5-12-27-16-19-6-4-11-26-15-19/h3-4,6-11,14-15,27H,5,12-13,16H2,1-2H3
InChIKeyDRSIHXSBXYQZDQ-UHFFFAOYSA-N
XLogP4.63
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone with MolForge

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Related Compounds

(1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-(3-((Pyridin-3-Ylmethyl)-Amino)-Propoxy)-Benzofuran-2-Yl)-Methanone
CID 446386
{3-[2-(2,3-Difluoro-phenoxymethyl)-3-methyl-benzofuran-4-yloxy]-propyl}-pyridin-3-ylmethyl-amine
CID 491349
3-[[3-Methyl-2-[[2,3,4-Tris(Fluoranyl)phenoxy]methyl]-1-Benzofuran-4-Yl]oxy]-N-(Pyridin-3-Ylmethyl)propan-1-Amine
CID 491351
(4,5-Dimethylthiazol-2-yl)-[3-methyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-yl]methanone
CID 500956
(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 60155700
(1-Methylbenzimidazol-2-yl)-[3-methyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-yl]methanone
CID 500958
(1-Allylbenzimidazol-2-yl)-[3-methyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-yl]methanone
CID 500960
Ethyl 3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 489114
[3-(3-Methyl-2-phenylsulfanylmethyl-benzofuran-4-yloxy)-propyl]-pyridin-3-ylmethyl-amine
CID 491343
3-[3-methyl-2-(phenoxymethyl)benzofuran-4-yl]oxy-N-(3-pyridylmethyl)propan-1-amine
CID 491345
3-Pyridinemethanamine, N-[3-[[2-[(2-fluorophenoxy)methyl]-3-methyl-4-benzofuranyl]oxy]propyl]-
CID 491346
3-Pyridinemethanamine, N-[3-[[2-[(3-fluorophenoxy)methyl]-3-methyl-4-benzofuranyl]oxy]propyl]-
CID 491347

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone?
The IUPAC name of (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone (CID 500952) is (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone?
The canonical SMILES for (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone is Cc1ccc(C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C)nc1.
What is the InChIKey of (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone?
The InChIKey is DRSIHXSBXYQZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-17-9-10-20(28-14-17)24(29)25-18(2)23-21(7-3-8-22(23)31-25)30-13-5-12-27-16-19-6-4-11-26-15-19/h3-4,6-11,14-15,27H,5,12-13,16H2,1-2H3.
What are the key properties of (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone?
(5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone has a molecular weight of 415.49 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-pyridinyl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 500952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).