1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea

C21H22ClN3O3 — CID 108873490

IUPAC1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea
SMILESCC(C)(C)N1C(=O)c2ccc(NC(=O)NCCc3cccc(Cl)c3)cc2C1=O
InChIInChI=1S/C21H22ClN3O3/c1-21(2,3)25-18(26)16-8-7-15(12-17(16)19(25)27)24-20(28)23-10-9-13-5-4-6-14(22)11-13/h4-8,11-12H,9-10H2,1-3H3,(H2,23,24,28)
InChIKeyFQRBVGSYXNKNJG-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.10
Rot. Bonds4

About 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea (PubChem CID 108873490) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea
PubChem CID108873490
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea
SMILESCC(C)(C)N1C(=O)c2ccc(NC(=O)NCCc3cccc(Cl)c3)cc2C1=O
InChIInChI=1S/C21H22ClN3O3/c1-21(2,3)25-18(26)16-8-7-15(12-17(16)19(25)27)24-20(28)23-10-9-13-5-4-6-14(22)11-13/h4-8,11-12H,9-10H2,1-3H3,(H2,23,24,28)
InChIKeyFQRBVGSYXNKNJG-UHFFFAOYSA-N
XLogP4.10
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.10
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-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108873487
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(2-methylphenyl)ethyl]urea
CID 108873482
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-difluorophenyl)urea
CID 108991013
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methylbutyl)urea
CID 108873443
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,6-dichlorophenyl)urea
CID 108873432
1-[2-(3-chlorophenyl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 17380995
1-[2-(3-chlorophenyl)ethyl]-3-[4-methyl-3-(methylsulfamoyl)phenyl]urea
CID 86987908
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea
CID 108873345
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea
CID 108873170
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
CID 108872082
1-[2-(3-chlorophenyl)ethyl]-3-[4-(methanesulfonamido)phenyl]urea
CID 108875433
1-[2-(3-chlorophenyl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885740

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea?
The IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea (CID 108873490) is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea is CC(C)(C)N1C(=O)c2ccc(NC(=O)NCCc3cccc(Cl)c3)cc2C1=O.
What is the InChIKey of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea?
The InChIKey is FQRBVGSYXNKNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-21(2,3)25-18(26)16-8-7-15(12-17(16)19(25)27)24-20(28)23-10-9-13-5-4-6-14(22)11-13/h4-8,11-12H,9-10H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea?
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea has a molecular weight of 399.88 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea is sourced from PubChem (CID 108873490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).