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

C22H25N3O3 — CID 108873487

IUPAC1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea
SMILESCc1cccc(CCNC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C22H25N3O3/c1-14-6-5-7-15(12-14)10-11-23-21(28)24-16-8-9-17-18(13-16)20(27)25(19(17)26)22(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H2,23,24,28)
InChIKeyKKLFENNYIHMYTM-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.75
Rot. Bonds4

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

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea (PubChem CID 108873487) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea
PubChem CID108873487
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea
SMILESCc1cccc(CCNC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C22H25N3O3/c1-14-6-5-7-15(12-14)10-11-23-21(28)24-16-8-9-17-18(13-16)20(27)25(19(17)26)22(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H2,23,24,28)
InChIKeyKKLFENNYIHMYTM-UHFFFAOYSA-N
XLogP3.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.75
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-chlorophenyl)ethyl]urea
CID 108873490
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
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea
CID 108873345
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
CID 108872082
1-(4-anilinophenyl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108900768
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108900783
2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108900747
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-morpholin-4-ylethyl)urea
CID 108873272
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
ethyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]benzoate
CID 108900678

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea?
The IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea (CID 108873487) is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea is Cc1cccc(CCNC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1.
What is the InChIKey of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea?
The InChIKey is KKLFENNYIHMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-6-5-7-15(12-14)10-11-23-21(28)24-16-8-9-17-18(13-16)20(27)25(19(17)26)22(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H2,23,24,28).
What are the key properties of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea?
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea has a molecular weight of 379.46 g/mol, XLogP of 3.75, 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-methylphenyl)ethyl]urea is sourced from PubChem (CID 108873487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).