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

C19H30N4O6 — CID 21152554

IUPAC1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate
SMILESCNC(=O)Nc1c(OCCN2CCN(C)CC2)c(OC)c2occc2c1OC.O
InChIInChI=1S/C19H28N4O5.H2O/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);1H2
InChIKeyJITYDWFMWZDJOP-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.00
Rot. Bonds7

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

1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate (PubChem CID 21152554) has the molecular formula C19H30N4O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate.

Molecular Properties

Compound Name1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate
PubChem CID21152554
Molecular FormulaC19H30N4O6
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC Name1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate
SMILESCNC(=O)Nc1c(OCCN2CCN(C)CC2)c(OC)c2occc2c1OC.O
InChIInChI=1S/C19H28N4O5.H2O/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);1H2
InChIKeyJITYDWFMWZDJOP-UHFFFAOYSA-N
XLogP1.00
TPSA119.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.00
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;hydrate?
The IUPAC name of 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate (CID 21152554) is 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate.
What is the SMILES notation for 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate?
The canonical SMILES for 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate is CNC(=O)Nc1c(OCCN2CCN(C)CC2)c(OC)c2occc2c1OC.O.
What is the InChIKey of 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate?
The InChIKey is JITYDWFMWZDJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5.H2O/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);1H2.
What are the key properties of 1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate?
1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate has a molecular weight of 410.47 g/mol, XLogP of 1.00, 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;hydrate is sourced from PubChem (CID 21152554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).