3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea

C19H20N2O4 — CID 43064611

IUPAC3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
SMILESCC(=O)c1ccc(NC(=O)N(C)CC2COc3ccccc3O2)cc1
InChIInChI=1S/C19H20N2O4/c1-13(22)14-7-9-15(10-8-14)20-19(23)21(2)11-16-12-24-17-5-3-4-6-18(17)25-16/h3-10,16H,11-12H2,1-2H3,(H,20,23)
InChIKeyNJWDKKQXEAWHSU-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.19
Rot. Bonds4

About 3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea

3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea (PubChem CID 43064611) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
PubChem CID43064611
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
SMILESCC(=O)c1ccc(NC(=O)N(C)CC2COc3ccccc3O2)cc1
InChIInChI=1S/C19H20N2O4/c1-13(22)14-7-9-15(10-8-14)20-19(23)21(2)11-16-12-24-17-5-3-4-6-18(17)25-16/h3-10,16H,11-12H2,1-2H3,(H,20,23)
InChIKeyNJWDKKQXEAWHSU-UHFFFAOYSA-N
XLogP3.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide
CID 55836454
4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 27247292
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea
CID 55746547
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 51162552
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea
CID 2460183
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51118050
4-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545178
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817257
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 7945022
2-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 42905010

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea?
The IUPAC name of 3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea (CID 43064611) is 3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea?
The canonical SMILES for 3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea is CC(=O)c1ccc(NC(=O)N(C)CC2COc3ccccc3O2)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea?
The InChIKey is NJWDKKQXEAWHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13(22)14-7-9-15(10-8-14)20-19(23)21(2)11-16-12-24-17-5-3-4-6-18(17)25-16/h3-10,16H,11-12H2,1-2H3,(H,20,23).
What are the key properties of 3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea?
3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea has a molecular weight of 340.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea is sourced from PubChem (CID 43064611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).