1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea

C17H21N3O4 — CID 48738687

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea
SMILESCCN(CC1COc2ccccc2O1)C(=O)Nc1nc(C)c(C)o1
InChIInChI=1S/C17H21N3O4/c1-4-20(17(21)19-16-18-11(2)12(3)23-16)9-13-10-22-14-7-5-6-8-15(14)24-13/h5-8,13H,4,9-10H2,1-3H3,(H,18,19,21)
InChIKeyYONJTMMYNWKGOT-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.99
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea (PubChem CID 48738687) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea
PubChem CID48738687
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea
SMILESCCN(CC1COc2ccccc2O1)C(=O)Nc1nc(C)c(C)o1
InChIInChI=1S/C17H21N3O4/c1-4-20(17(21)19-16-18-11(2)12(3)23-16)9-13-10-22-14-7-5-6-8-15(14)24-13/h5-8,13H,4,9-10H2,1-3H3,(H,18,19,21)
InChIKeyYONJTMMYNWKGOT-UHFFFAOYSA-N
XLogP2.99
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 78793604
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047807
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 60547355
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94030335
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea
CID 21148362
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 95134133
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(furan-2-ylmethyl)urea
CID 51074106
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94172078
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-hydroxybenzamide
CID 112791959
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethylurea
CID 60597803

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea (CID 48738687) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea is CCN(CC1COc2ccccc2O1)C(=O)Nc1nc(C)c(C)o1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea?
The InChIKey is YONJTMMYNWKGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-20(17(21)19-16-18-11(2)12(3)23-16)9-13-10-22-14-7-5-6-8-15(14)24-13/h5-8,13H,4,9-10H2,1-3H3,(H,18,19,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea has a molecular weight of 331.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-ethylurea is sourced from PubChem (CID 48738687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).