1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea

C19H20F2N2O4 — CID 49480430

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
SMILESCC(NC(=O)NCc1cccc(OC(F)F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20F2N2O4/c1-12(14-5-6-16-17(10-14)26-8-7-25-16)23-19(24)22-11-13-3-2-4-15(9-13)27-18(20)21/h2-6,9-10,12,18H,7-8,11H2,1H3,(H2,22,23,24)
InChIKeyNLLNQTRMUDLOAZ-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.62
Rot. Bonds6

About 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea

1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea (PubChem CID 49480430) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
PubChem CID49480430
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
SMILESCC(NC(=O)NCc1cccc(OC(F)F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20F2N2O4/c1-12(14-5-6-16-17(10-14)26-8-7-25-16)23-19(24)22-11-13-3-2-4-15(9-13)27-18(20)21/h2-6,9-10,12,18H,7-8,11H2,1H3,(H2,22,23,24)
InChIKeyNLLNQTRMUDLOAZ-UHFFFAOYSA-N
XLogP3.62
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea with MolForge

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Related Compounds

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 95350173
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(furan-3-ylmethyl)urea
CID 51083677
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18114855
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide
CID 55741303
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-ethylphenoxy)acetamide
CID 43019131
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 42928280
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 49467029
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 51291188
1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2-hydroxyethyl)urea
CID 110894255

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea (CID 49480430) is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea is CC(NC(=O)NCc1cccc(OC(F)F)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
The InChIKey is NLLNQTRMUDLOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c1-12(14-5-6-16-17(10-14)26-8-7-25-16)23-19(24)22-11-13-3-2-4-15(9-13)27-18(20)21/h2-6,9-10,12,18H,7-8,11H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea has a molecular weight of 378.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea is sourced from PubChem (CID 49480430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).