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

C19H28N4O5 — CID 3050339

IUPAC1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(OCCN2CCN(C)CC2)c(OC)c2occc2c1OC
InChIInChI=1S/C19H28N4O5/c1-20-19(24)21-14-15(25-3)13-5-11-27-16(13)18(26-4)17(14)28-12-10-23-8-6-22(2)7-9-23/h5,11H,6-10,12H2,1-4H3,(H2,20,21,24)
InChIKeyALFULVYEAUVSFA-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.83
Rot. Bonds7

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

1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea (PubChem CID 3050339) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea
PubChem CID3050339
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(OCCN2CCN(C)CC2)c(OC)c2occc2c1OC
InChIInChI=1S/C19H28N4O5/c1-20-19(24)21-14-15(25-3)13-5-11-27-16(13)18(26-4)17(14)28-12-10-23-8-6-22(2)7-9-23/h5,11H,6-10,12H2,1-4H3,(H2,20,21,24)
InChIKeyALFULVYEAUVSFA-UHFFFAOYSA-N
XLogP1.83
TPSA88.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea?
The IUPAC name of 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea (CID 3050339) is 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea.
What is the SMILES notation for 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea?
The canonical SMILES for 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1c(OCCN2CCN(C)CC2)c(OC)c2occc2c1OC.
What is the InChIKey of 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea?
The InChIKey is ALFULVYEAUVSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-20-19(24)21-14-15(25-3)13-5-11-27-16(13)18(26-4)17(14)28-12-10-23-8-6-22(2)7-9-23/h5,11H,6-10,12H2,1-4H3,(H2,20,21,24).
What are the key properties of 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea?
1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 392.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 3050339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).