3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione

C22H25ClFN3O4 — CID 143763488

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione
SMILESCCCN1C(=O)c2ccccc2C1=O.CN(CCO)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C11H14ClFN2O2.C11H11NO2/c1-15(5-6-16)11(17)14-7-8-3-2-4-9(13)10(8)12;1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h2-4,16H,5-7H2,1H3,(H,14,17);3-6H,2,7H2,1H3
InChIKeyLVHBPYNEPGCLBY-UHFFFAOYSA-N
MW449.91 g/mol
LogP3.31
Rot. Bonds6

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione

3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione (PubChem CID 143763488) has the molecular formula C22H25ClFN3O4 and a molecular weight of 449.91 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione
PubChem CID143763488
Molecular FormulaC22H25ClFN3O4
Molecular Weight449.91 g/mol
Exact Mass449.15
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione
SMILESCCCN1C(=O)c2ccccc2C1=O.CN(CCO)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C11H14ClFN2O2.C11H11NO2/c1-15(5-6-16)11(17)14-7-8-3-2-4-9(13)10(8)12;1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h2-4,16H,5-7H2,1H3,(H,14,17);3-6H,2,7H2,1H3
InChIKeyLVHBPYNEPGCLBY-UHFFFAOYSA-N
XLogP3.31
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate
CID 66623012
[(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane
CID 160572025
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
CID 123426568
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758
3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea
CID 66622306
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[(2-chloro-3-fluorophenyl)methyl]-1,1-dimethylhydrazine
CID 112652223
3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea
CID 19258991
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108875100
2-fluoroprop-2-enoic acid;2-propylisoindole-1,3-dione
CID 142092331
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea
CID 91807966
3-(1,3-dioxoisoindol-2-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 8636592

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione (CID 143763488) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione is CCCN1C(=O)c2ccccc2C1=O.CN(CCO)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione?
The InChIKey is LVHBPYNEPGCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2.C11H11NO2/c1-15(5-6-16)11(17)14-7-8-3-2-4-9(13)10(8)12;1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h2-4,16H,5-7H2,1H3,(H,14,17);3-6H,2,7H2,1H3.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione?
3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione has a molecular weight of 449.91 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione is sourced from PubChem (CID 143763488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).