3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea

C20H29N3O5 — CID 3050340

IUPAC3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea
SMILESCOc1c(NC(=O)N(C)C)c(OCCN2CCCCC2)c(OC)c2occc12
InChIInChI=1S/C20H29N3O5/c1-22(2)20(24)21-15-16(25-3)14-8-12-27-17(14)19(26-4)18(15)28-13-11-23-9-6-5-7-10-23/h8,12H,5-7,9-11,13H2,1-4H3,(H,21,24)
InChIKeyACGSMTAXGHZZAM-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.41
Rot. Bonds7

About 3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea

3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea (PubChem CID 3050340) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea
PubChem CID3050340
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea
SMILESCOc1c(NC(=O)N(C)C)c(OCCN2CCCCC2)c(OC)c2occc12
InChIInChI=1S/C20H29N3O5/c1-22(2)20(24)21-15-16(25-3)14-8-12-27-17(14)19(26-4)18(15)28-13-11-23-9-6-5-7-10-23/h8,12H,5-7,9-11,13H2,1-4H3,(H,21,24)
InChIKeyACGSMTAXGHZZAM-UHFFFAOYSA-N
XLogP3.41
TPSA76.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea?
The IUPAC name of 3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea (CID 3050340) is 3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea is COc1c(NC(=O)N(C)C)c(OCCN2CCCCC2)c(OC)c2occc12.
What is the InChIKey of 3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea?
The InChIKey is ACGSMTAXGHZZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-22(2)20(24)21-15-16(25-3)14-8-12-27-17(14)19(26-4)18(15)28-13-11-23-9-6-5-7-10-23/h8,12H,5-7,9-11,13H2,1-4H3,(H,21,24).
What are the key properties of 3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea?
3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea has a molecular weight of 391.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-1,1-dimethylurea is sourced from PubChem (CID 3050340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).