1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea

C20H20FN3O4 — CID 108873851

IUPAC1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCOCCCN1C(=O)c2ccc(NC(=O)NCc3cccc(F)c3)cc2C1=O
InChIInChI=1S/C20H20FN3O4/c1-28-9-3-8-24-18(25)16-7-6-15(11-17(16)19(24)26)23-20(27)22-12-13-4-2-5-14(21)10-13/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,22,23,27)
InChIKeyUWNBUGMMCBMYBB-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.78
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea

1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108873851) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108873851
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCOCCCN1C(=O)c2ccc(NC(=O)NCc3cccc(F)c3)cc2C1=O
InChIInChI=1S/C20H20FN3O4/c1-28-9-3-8-24-18(25)16-7-6-15(11-17(16)19(24)26)23-20(27)22-12-13-4-2-5-14(21)10-13/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,22,23,27)
InChIKeyUWNBUGMMCBMYBB-UHFFFAOYSA-N
XLogP2.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872736
1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108873546
1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873554
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873877
1-(2-methoxyphenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873532
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
CID 108873596
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873798
1-(2-cyanophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873547
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]pyrrolidine-1-carboxamide
CID 108873670
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
1-(3,4-dimethylphenyl)-3-[(3-fluorophenyl)methyl]urea
CID 47192342
2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide
CID 108933673

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108873851) is 1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea is COCCCN1C(=O)c2ccc(NC(=O)NCc3cccc(F)c3)cc2C1=O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is UWNBUGMMCBMYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-28-9-3-8-24-18(25)16-7-6-15(11-17(16)19(24)26)23-20(27)22-12-13-4-2-5-14(21)10-13/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,22,23,27).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 385.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108873851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).