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

C21H25FN2O4 — CID 60601900

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea
SMILESCCN(CC1COc2ccccc2O1)C(=O)NCCCOc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O4/c1-2-24(14-18-15-27-19-6-3-4-7-20(19)28-18)21(25)23-12-5-13-26-17-10-8-16(22)9-11-17/h3-4,6-11,18H,2,5,12-15H2,1H3,(H,23,25)
InChIKeyWQXHNOSPIXUWMX-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.47
Rot. Bonds8

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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea (PubChem CID 60601900) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea
PubChem CID60601900
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea
SMILESCCN(CC1COc2ccccc2O1)C(=O)NCCCOc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O4/c1-2-24(14-18-15-27-19-6-3-4-7-20(19)28-18)21(25)23-12-5-13-26-17-10-8-16(22)9-11-17/h3-4,6-11,18H,2,5,12-15H2,1H3,(H,23,25)
InChIKeyWQXHNOSPIXUWMX-UHFFFAOYSA-N
XLogP3.47
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 60547355
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea
CID 55473384
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-phenoxypropanamide
CID 112791984
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 78793604
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(furan-2-ylmethyl)urea
CID 51074106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-fluorobenzamide
CID 78771786
6-acetamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylhexanamide
CID 112791921
4-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethoxy]benzamide
CID 8566164
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-4-methoxybenzamide
CID 78711266
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-phenylsulfanylurea
CID 21148362
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
CID 78771578

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea (CID 60601900) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea is CCN(CC1COc2ccccc2O1)C(=O)NCCCOc1ccc(F)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea?
The InChIKey is WQXHNOSPIXUWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-2-24(14-18-15-27-19-6-3-4-7-20(19)28-18)21(25)23-12-5-13-26-17-10-8-16(22)9-11-17/h3-4,6-11,18H,2,5,12-15H2,1H3,(H,23,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea has a molecular weight of 388.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea is sourced from PubChem (CID 60601900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).