1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

C18H20N2O5 — CID 970293

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H20N2O5/c1-22-14-5-3-12(9-16(14)23-2)7-8-19-18(21)20-13-4-6-15-17(10-13)25-11-24-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,20,21)
InChIKeyYHWAKHUTOZXYDV-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.80
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (PubChem CID 970293) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
PubChem CID970293
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H20N2O5/c1-22-14-5-3-12(9-16(14)23-2)7-8-19-18(21)20-13-4-6-15-17(10-13)25-11-24-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,20,21)
InChIKeyYHWAKHUTOZXYDV-UHFFFAOYSA-N
XLogP2.80
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.80
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-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (CID 970293) is 1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)Nc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The InChIKey is YHWAKHUTOZXYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-22-14-5-3-12(9-16(14)23-2)7-8-19-18(21)20-13-4-6-15-17(10-13)25-11-24-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea has a molecular weight of 344.37 g/mol, XLogP of 2.80, 6 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-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 970293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).