1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea

C20H29N3O5 — CID 3050338

IUPAC1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(OCCCN2CCCCC2)c(OC)c2occc2c1OC
InChIInChI=1S/C20H29N3O5/c1-21-20(24)22-15-16(25-2)14-8-13-28-17(14)19(26-3)18(15)27-12-7-11-23-9-5-4-6-10-23/h8,13H,4-7,9-12H2,1-3H3,(H2,21,22,24)
InChIKeyLKNPFABCVVXCCC-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.46
Rot. Bonds8

About 1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea

1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea (PubChem CID 3050338) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea
PubChem CID3050338
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(OCCCN2CCCCC2)c(OC)c2occc2c1OC
InChIInChI=1S/C20H29N3O5/c1-21-20(24)22-15-16(25-2)14-8-13-28-17(14)19(26-3)18(15)27-12-7-11-23-9-5-4-6-10-23/h8,13H,4-7,9-12H2,1-3H3,(H2,21,22,24)
InChIKeyLKNPFABCVVXCCC-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

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 1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea?
The IUPAC name of 1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea (CID 3050338) is 1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea.
What is the SMILES notation for 1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea?
The canonical SMILES for 1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1c(OCCCN2CCCCC2)c(OC)c2occc2c1OC.
What is the InChIKey of 1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea?
The InChIKey is LKNPFABCVVXCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-21-20(24)22-15-16(25-2)14-8-13-28-17(14)19(26-3)18(15)27-12-7-11-23-9-5-4-6-10-23/h8,13H,4-7,9-12H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea?
1-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea 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-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 3050338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).