[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone

C24H23N3O3 — CID 500951

IUPAC[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone
SMILESCc1c(C(=O)c2ccccn2)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C24H23N3O3/c1-17-22-20(29-14-6-12-26-16-18-7-5-11-25-15-18)9-4-10-21(22)30-24(17)23(28)19-8-2-3-13-27-19/h2-5,7-11,13,15,26H,6,12,14,16H2,1H3
InChIKeyKSMWRTSICDAGPU-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.32
Rot. Bonds9

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

[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone (PubChem CID 500951) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone
PubChem CID500951
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone
SMILESCc1c(C(=O)c2ccccn2)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C24H23N3O3/c1-17-22-20(29-14-6-12-26-16-18-7-5-11-25-15-18)9-4-10-21(22)30-24(17)23(28)19-8-2-3-13-27-19/h2-5,7-11,13,15,26H,6,12,14,16H2,1H3
InChIKeyKSMWRTSICDAGPU-UHFFFAOYSA-N
XLogP4.32
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone (CID 500951) is [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone is Cc1c(C(=O)c2ccccn2)oc2cccc(OCCCNCc3cccnc3)c12.
What is the InChIKey of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone?
The InChIKey is KSMWRTSICDAGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-17-22-20(29-14-6-12-26-16-18-7-5-11-25-15-18)9-4-10-21(22)30-24(17)23(28)19-8-2-3-13-27-19/h2-5,7-11,13,15,26H,6,12,14,16H2,1H3.
What are the key properties of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone?
[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone has a molecular weight of 401.47 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 500951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).