1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea

C19H17Cl2N3O3 — CID 108873170

IUPAC1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)N1C(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3Cl)cc2C1=O
InChIInChI=1S/C19H17Cl2N3O3/c1-19(2,3)24-16(25)11-8-7-10(9-12(11)17(24)26)22-18(27)23-14-6-4-5-13(20)15(14)21/h4-9H,1-3H3,(H2,22,23,27)
InChIKeyHQNLPVUWCBKCGP-UHFFFAOYSA-N
MW406.27 g/mol
LogP5.03
Rot. Bonds2

About 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea (PubChem CID 108873170) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea
PubChem CID108873170
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)N1C(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3Cl)cc2C1=O
InChIInChI=1S/C19H17Cl2N3O3/c1-19(2,3)24-16(25)11-8-7-10(9-12(11)17(24)26)22-18(27)23-14-6-4-5-13(20)15(14)21/h4-9H,1-3H3,(H2,22,23,27)
InChIKeyHQNLPVUWCBKCGP-UHFFFAOYSA-N
XLogP5.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.03
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-(2,6-dichlorophenyl)urea
CID 108873432
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea
CID 108873409
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
CID 108873381
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
CID 108873285
4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzamide
CID 108873391
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea
CID 108873340
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
CID 108873240
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108873490
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-(1H-indazol-6-yl)urea
CID 108873385
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(2-methylphenyl)ethyl]urea
CID 108873482
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methylbutyl)urea
CID 108873443

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea (CID 108873170) is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea is CC(C)(C)N1C(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3Cl)cc2C1=O.
What is the InChIKey of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea?
The InChIKey is HQNLPVUWCBKCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-19(2,3)24-16(25)11-8-7-10(9-12(11)17(24)26)22-18(27)23-14-6-4-5-13(20)15(14)21/h4-9H,1-3H3,(H2,22,23,27).
What are the key properties of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea?
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea has a molecular weight of 406.27 g/mol, XLogP of 5.03, 2 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-dichlorophenyl)urea is sourced from PubChem (CID 108873170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).