1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea

C17H18N2O5 — CID 24818584

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C17H18N2O5/c1-21-13-6-4-12(8-15(13)22-2)19-17(20)18-9-11-3-5-14-16(7-11)24-10-23-14/h3-8H,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyDRUWJGPBHOBAJK-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.75
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea (PubChem CID 24818584) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea
PubChem CID24818584
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C17H18N2O5/c1-21-13-6-4-12(8-15(13)22-2)19-17(20)18-9-11-3-5-14-16(7-11)24-10-23-14/h3-8H,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyDRUWJGPBHOBAJK-UHFFFAOYSA-N
XLogP2.75
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea (CID 24818584) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is DRUWJGPBHOBAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-21-13-6-4-12(8-15(13)22-2)19-17(20)18-9-11-3-5-14-16(7-11)24-10-23-14/h3-8H,9-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 330.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 24818584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).