1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea

C21H31N3O5 — CID 3050337

IUPAC1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(OCCN2CCCCCCC2)c(OC)c2occc2c1OC
InChIInChI=1S/C21H31N3O5/c1-22-21(25)23-16-17(26-2)15-9-13-28-18(15)20(27-3)19(16)29-14-12-24-10-7-5-4-6-8-11-24/h9,13H,4-8,10-12,14H2,1-3H3,(H2,22,23,25)
InChIKeyLLLSULFNTQYVIA-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.85
Rot. Bonds7

About 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea

1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea (PubChem CID 3050337) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
PubChem CID3050337
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(OCCN2CCCCCCC2)c(OC)c2occc2c1OC
InChIInChI=1S/C21H31N3O5/c1-22-21(25)23-16-17(26-2)15-9-13-28-18(15)20(27-3)19(16)29-14-12-24-10-7-5-4-6-8-11-24/h9,13H,4-8,10-12,14H2,1-3H3,(H2,22,23,25)
InChIKeyLLLSULFNTQYVIA-UHFFFAOYSA-N
XLogP3.85
TPSA85.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea?
The IUPAC name of 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea (CID 3050337) is 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea.
What is the SMILES notation for 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea?
The canonical SMILES for 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1c(OCCN2CCCCCCC2)c(OC)c2occc2c1OC.
What is the InChIKey of 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea?
The InChIKey is LLLSULFNTQYVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-22-21(25)23-16-17(26-2)15-9-13-28-18(15)20(27-3)19(16)29-14-12-24-10-7-5-4-6-8-11-24/h9,13H,4-8,10-12,14H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea?
1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 405.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 3050337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).