1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea

C19H21FN2O4 — CID 60601729

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea
SMILESO=C(NCCCOc1ccc(F)cc1)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21FN2O4/c20-15-3-5-16(6-4-15)24-9-1-8-21-19(23)22-13-14-2-7-17-18(12-14)26-11-10-25-17/h2-7,12H,1,8-11,13H2,(H2,21,22,23)
InChIKeyFOMUJKZJMPIOTG-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.87
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea (PubChem CID 60601729) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea
PubChem CID60601729
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea
SMILESO=C(NCCCOc1ccc(F)cc1)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21FN2O4/c20-15-3-5-16(6-4-15)24-9-1-8-21-19(23)22-13-14-2-7-17-18(12-14)26-11-10-25-17/h2-7,12H,1,8-11,13H2,(H2,21,22,23)
InChIKeyFOMUJKZJMPIOTG-UHFFFAOYSA-N
XLogP2.87
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]urea
CID 86952371
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
1-[3-(4-fluorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
CID 60605473
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55741471
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881604
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-fluorophenoxy)butanamide
CID 78867067
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 51310778
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
CID 122000428
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 26710403

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea (CID 60601729) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea is O=C(NCCCOc1ccc(F)cc1)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea?
The InChIKey is FOMUJKZJMPIOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4/c20-15-3-5-16(6-4-15)24-9-1-8-21-19(23)22-13-14-2-7-17-18(12-14)26-11-10-25-17/h2-7,12H,1,8-11,13H2,(H2,21,22,23).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea has a molecular weight of 360.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea is sourced from PubChem (CID 60601729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).