1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea

C16H16N2O5 — CID 17378931

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16N2O5/c1-20-11-4-6-13(21-2)12(8-11)18-16(19)17-10-3-5-14-15(7-10)23-9-22-14/h3-8H,9H2,1-2H3,(H2,17,18,19)
InChIKeyVJJBKJXKLTWXIO-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.08
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea (PubChem CID 17378931) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
PubChem CID17378931
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16N2O5/c1-20-11-4-6-13(21-2)12(8-11)18-16(19)17-10-3-5-14-15(7-10)23-9-22-14/h3-8H,9H2,1-2H3,(H2,17,18,19)
InChIKeyVJJBKJXKLTWXIO-UHFFFAOYSA-N
XLogP3.08
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)urea
CID 17378932
3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide
CID 109040338
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
CID 21178788
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359207
5-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)pyrazine-2-carboxamide
CID 109293894
N-(1,3-benzodioxol-5-yl)-N'-(5-chloro-2-methoxyphenyl)propanediamide
CID 108955463
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215721
1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907811
1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea
CID 17267012
1-(4-bromo-3-chlorophenyl)-3-(2,5-dimethoxyphenyl)urea
CID 2956360
1-(1,3-benzodioxol-5-yl)-3-(2-phenoxyphenyl)urea
CID 17298589
dimethyl 5-[(2,5-dimethoxyphenyl)carbamoylamino]benzene-1,3-dicarboxylate
CID 1298005

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea (CID 17378931) is 1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea is COc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea?
The InChIKey is VJJBKJXKLTWXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-20-11-4-6-13(21-2)12(8-11)18-16(19)17-10-3-5-14-15(7-10)23-9-22-14/h3-8H,9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea has a molecular weight of 316.31 g/mol, XLogP of 3.08, 4 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-(2,5-dimethoxyphenyl)urea is sourced from PubChem (CID 17378931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).