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

C20H20FN3O3 — CID 108872736

IUPAC1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)NCc3cccc(F)c3)cc2C1=O
InChIInChI=1S/C20H20FN3O3/c1-12(2)11-24-18(25)16-7-6-15(9-17(16)19(24)26)23-20(27)22-10-13-4-3-5-14(21)8-13/h3-9,12H,10-11H2,1-2H3,(H2,22,23,27)
InChIKeyTYEFQSCLKQCQNS-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.40
Rot. Bonds5

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

1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108872736) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108872736
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)NCc3cccc(F)c3)cc2C1=O
InChIInChI=1S/C20H20FN3O3/c1-12(2)11-24-18(25)16-7-6-15(9-17(16)19(24)26)23-20(27)22-10-13-4-3-5-14(21)8-13/h3-9,12H,10-11H2,1-2H3,(H2,22,23,27)
InChIKeyTYEFQSCLKQCQNS-UHFFFAOYSA-N
XLogP3.40
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873851
methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
CID 108872730
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
1-(3,4-dimethylphenyl)-3-[(3-fluorophenyl)methyl]urea
CID 47192342
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
1-[(3-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 3444082
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
1-(2-cyanoethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872763

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108872736) is 1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is CC(C)CN1C(=O)c2ccc(NC(=O)NCc3cccc(F)c3)cc2C1=O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is TYEFQSCLKQCQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-12(2)11-24-18(25)16-7-6-15(9-17(16)19(24)26)23-20(27)22-10-13-4-3-5-14(21)8-13/h3-9,12H,10-11H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 369.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108872736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).