1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea

C17H16N2O4 — CID 108907811

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
SMILESCOc1ccc(/C=C/NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O4/c1-21-14-5-2-12(3-6-14)8-9-18-17(20)19-13-4-7-15-16(10-13)23-11-22-15/h2-10H,11H2,1H3,(H2,18,19,20)/b9-8+
InChIKeyMOWSJIAIOIUXJN-CMDGGOBGSA-N
MW312.33 g/mol
LogP3.22
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea (PubChem CID 108907811) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
PubChem CID108907811
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
SMILESCOc1ccc(/C=C/NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O4/c1-21-14-5-2-12(3-6-14)8-9-18-17(20)19-13-4-7-15-16(10-13)23-11-22-15/h2-10H,11H2,1H3,(H2,18,19,20)/b9-8+
InChIKeyMOWSJIAIOIUXJN-CMDGGOBGSA-N
XLogP3.22
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[(E)-2-(4-methoxyphenyl)ethenyl]carbamoylamino]phenyl]acetamide
CID 108907739
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215721
1-(1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213671
1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
CID 17378931
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)urea
CID 17378932
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
N-(1,3-benzodioxol-5-yl)-6-methoxyquinoline-2-carboxamide
CID 33313694
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
1-(3,4-dimethoxyphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907165
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109199937

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea (CID 108907811) is 1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea is COc1ccc(/C=C/NC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
The InChIKey is MOWSJIAIOIUXJN-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-21-14-5-2-12(3-6-14)8-9-18-17(20)19-13-4-7-15-16(10-13)23-11-22-15/h2-10H,11H2,1H3,(H2,18,19,20)/b9-8+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea has a molecular weight of 312.33 g/mol, XLogP of 3.22, 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-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea is sourced from PubChem (CID 108907811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).