1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea

C18H18F2N2O3 — CID 167876209

IUPAC1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea
SMILESO=C(NCc1cccc(C(F)F)c1)NCc1cccc2c1OCCO2
InChIInChI=1S/C18H18F2N2O3/c19-17(20)13-4-1-3-12(9-13)10-21-18(23)22-11-14-5-2-6-15-16(14)25-8-7-24-15/h1-6,9,17H,7-8,10-11H2,(H2,21,22,23)
InChIKeyWHLSZQKGIOKSBM-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.39
Rot. Bonds5

About 1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea

1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea (PubChem CID 167876209) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea
PubChem CID167876209
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea
SMILESO=C(NCc1cccc(C(F)F)c1)NCc1cccc2c1OCCO2
InChIInChI=1S/C18H18F2N2O3/c19-17(20)13-4-1-3-12(9-13)10-21-18(23)22-11-14-5-2-6-15-16(14)25-8-7-24-15/h1-6,9,17H,7-8,10-11H2,(H2,21,22,23)
InChIKeyWHLSZQKGIOKSBM-UHFFFAOYSA-N
XLogP3.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea
CID 138019432
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60543221
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
(2S)-2-(benzylcarbamoylamino)-N-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709297
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 43583718
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115525956
2-amino-N-[[3-(difluoromethyl)phenyl]methyl]acetamide
CID 175634041
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(3-hydroxyphenyl)methyl]urea
CID 175751387
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046
3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid
CID 120509959
[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride
CID 47626823

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea?
The IUPAC name of 1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea (CID 167876209) is 1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea.
What is the SMILES notation for 1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea?
The canonical SMILES for 1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea is O=C(NCc1cccc(C(F)F)c1)NCc1cccc2c1OCCO2.
What is the InChIKey of 1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea?
The InChIKey is WHLSZQKGIOKSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c19-17(20)13-4-1-3-12(9-13)10-21-18(23)22-11-14-5-2-6-15-16(14)25-8-7-24-15/h1-6,9,17H,7-8,10-11H2,(H2,21,22,23).
What are the key properties of 1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea?
1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea has a molecular weight of 348.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea is sourced from PubChem (CID 167876209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).