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

C19H27N3O3 — CID 108872665

IUPAC1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCCN(C(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)C2=O)C(C)(C)C
InChIInChI=1S/C19H27N3O3/c1-7-22(19(4,5)6)18(25)20-13-8-9-14-15(10-13)17(24)21(16(14)23)11-12(2)3/h8-10,12H,7,11H2,1-6H3,(H,20,25)
InChIKeyQEAZJUBNCDFEQV-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.59
Rot. Bonds4

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

1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108872665) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108872665
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCCN(C(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)C2=O)C(C)(C)C
InChIInChI=1S/C19H27N3O3/c1-7-22(19(4,5)6)18(25)20-13-8-9-14-15(10-13)17(24)21(16(14)23)11-12(2)3/h8-10,12H,7,11H2,1-6H3,(H,20,25)
InChIKeyQEAZJUBNCDFEQV-UHFFFAOYSA-N
XLogP3.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872480
1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-1-(2-pyridin-4-ylethyl)urea
CID 108872612
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872608
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
1-tert-butyl-3-(3,4-dimethylphenyl)-1-ethylurea
CID 108894089
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
2,6-dimethyl-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxamide
CID 108872588
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
CID 108872468
2-fluoro-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 2232250
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(4-methyl-2-pyridinyl)urea
CID 108872704

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108872665) is 1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is CCN(C(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)C2=O)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is QEAZJUBNCDFEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-7-22(19(4,5)6)18(25)20-13-8-9-14-15(10-13)17(24)21(16(14)23)11-12(2)3/h8-10,12H,7,11H2,1-6H3,(H,20,25).
What are the key properties of 1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 345.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108872665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).