1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea

C16H19N3O3 — CID 108873345

IUPAC1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O
InChIInChI=1S/C16H19N3O3/c1-5-8-17-15(22)18-10-6-7-11-12(9-10)14(21)19(13(11)20)16(2,3)4/h5-7,9H,1,8H2,2-4H3,(H2,17,18,22)
InChIKeyDVQOBJJZTSTQCL-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.39
Rot. Bonds3

About 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea (PubChem CID 108873345) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea
PubChem CID108873345
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O
InChIInChI=1S/C16H19N3O3/c1-5-8-17-15(22)18-10-6-7-11-12(9-10)14(21)19(13(11)20)16(2,3)4/h5-7,9H,1,8H2,2-4H3,(H2,17,18,22)
InChIKeyDVQOBJJZTSTQCL-UHFFFAOYSA-N
XLogP2.39
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-methylbutyl)urea
CID 108873443
4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzamide
CID 108873391
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-(pyridin-3-ylmethyl)urea
CID 108873203
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-morpholin-4-ylethyl)urea
CID 108873272
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-(2,6-dichlorophenyl)urea
CID 108873432
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
CID 108873285
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea
CID 108873340

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea?
The IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea (CID 108873345) is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea?
The canonical SMILES for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea is C=CCNC(=O)Nc1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O.
What is the InChIKey of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea?
The InChIKey is DVQOBJJZTSTQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-5-8-17-15(22)18-10-6-7-11-12(9-10)14(21)19(13(11)20)16(2,3)4/h5-7,9H,1,8H2,2-4H3,(H2,17,18,22).
What are the key properties of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea?
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea has a molecular weight of 301.35 g/mol, XLogP of 2.39, 3 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-prop-2-enylurea is sourced from PubChem (CID 108873345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).