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

C20H29N3O5 — CID 3050333

IUPAC1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea
SMILESCCNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC
InChIInChI=1S/C20H29N3O5/c1-4-21-20(24)22-15-16(25-2)14-8-12-27-17(14)19(26-3)18(15)28-13-11-23-9-6-5-7-10-23/h8,12H,4-7,9-11,13H2,1-3H3,(H2,21,22,24)
InChIKeyGBKYUWPHAVLJGR-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.46
Rot. Bonds8

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

1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea (PubChem CID 3050333) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea
PubChem CID3050333
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea
SMILESCCNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC
InChIInChI=1S/C20H29N3O5/c1-4-21-20(24)22-15-16(25-2)14-8-12-27-17(14)19(26-3)18(15)28-13-11-23-9-6-5-7-10-23/h8,12H,4-7,9-11,13H2,1-3H3,(H2,21,22,24)
InChIKeyGBKYUWPHAVLJGR-UHFFFAOYSA-N
XLogP3.46
TPSA85.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea?
The IUPAC name of 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea (CID 3050333) is 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea.
What is the SMILES notation for 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea?
The canonical SMILES for 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea is CCNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC.
What is the InChIKey of 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea?
The InChIKey is GBKYUWPHAVLJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-4-21-20(24)22-15-16(25-2)14-8-12-27-17(14)19(26-3)18(15)28-13-11-23-9-6-5-7-10-23/h8,12H,4-7,9-11,13H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea?
1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea has a molecular weight of 391.47 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-ethylurea is sourced from PubChem (CID 3050333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).