1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea

C15H17FN4O3 — CID 11537043

IUPAC1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)Nc1cc(F)cc2c1OCOC2
InChIInChI=1S/C15H17FN4O3/c16-12-6-11-8-22-10-23-14(11)13(7-12)19-15(21)18-2-1-4-20-5-3-17-9-20/h3,5-7,9H,1-2,4,8,10H2,(H2,18,19,21)
InChIKeyOHWVVSURMJLLHT-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.10
Rot. Bonds5

About 1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea

1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 11537043) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea
PubChem CID11537043
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)Nc1cc(F)cc2c1OCOC2
InChIInChI=1S/C15H17FN4O3/c16-12-6-11-8-22-10-23-14(11)13(7-12)19-15(21)18-2-1-4-20-5-3-17-9-20/h3,5-7,9H,1-2,4,8,10H2,(H2,18,19,21)
InChIKeyOHWVVSURMJLLHT-UHFFFAOYSA-N
XLogP2.10
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dihydro-2-benzofuran-5-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 72907827
1-(2,5-difluorophenyl)-3-(2-imidazol-1-ylethyl)urea
CID 47032101
1-(2,3-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 47032146
N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide
CID 22355406
1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea
CID 23582105
N'-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 2883621
1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 75374612
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
1-(3-imidazol-1-ylpropyl)-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]urea
CID 60569650
3-(3-imidazol-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64889268
1-(3-imidazol-1-ylpropyl)-3-(1-methylindol-4-yl)urea
CID 56823902
1-(3-imidazol-1-ylpropyl)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 60545929

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea (CID 11537043) is 1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea is O=C(NCCCn1ccnc1)Nc1cc(F)cc2c1OCOC2.
What is the InChIKey of 1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is OHWVVSURMJLLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c16-12-6-11-8-22-10-23-14(11)13(7-12)19-15(21)18-2-1-4-20-5-3-17-9-20/h3,5-7,9H,1-2,4,8,10H2,(H2,18,19,21).
What are the key properties of 1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea?
1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 320.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 11537043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).