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

C16H16N2O4 — CID 894681

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O4/c1-20-13-5-3-12(4-6-13)18-16(19)17-9-11-2-7-14-15(8-11)22-10-21-14/h2-8H,9-10H2,1H3,(H2,17,18,19)
InChIKeyCATXMVJAAPAXKH-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.75
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea (PubChem CID 894681) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea
PubChem CID894681
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O4/c1-20-13-5-3-12(4-6-13)18-16(19)17-9-11-2-7-14-15(8-11)22-10-21-14/h2-8H,9-10H2,1H3,(H2,17,18,19)
InChIKeyCATXMVJAAPAXKH-UHFFFAOYSA-N
XLogP2.75
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea (CID 894681) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea?
The InChIKey is CATXMVJAAPAXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-20-13-5-3-12(4-6-13)18-16(19)17-9-11-2-7-14-15(8-11)22-10-21-14/h2-8H,9-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea has a molecular weight of 300.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 894681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).