3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea

C21H27N3O4 — CID 158601626

IUPAC3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O)C(=O)NC(C)(C)C
InChIInChI=1S/C21H27N3O4/c1-21(2,3)22-20(28)23(4)11-13-6-5-7-15-16(13)12-24(19(15)27)17-9-8-14(25)10-18(17)26/h5-7,17H,8-12H2,1-4H3,(H,22,28)
InChIKeyHVRZKXCIQDPBDC-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.27
Rot. Bonds3

About 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea

3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea (PubChem CID 158601626) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
PubChem CID158601626
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O)C(=O)NC(C)(C)C
InChIInChI=1S/C21H27N3O4/c1-21(2,3)22-20(28)23(4)11-13-6-5-7-15-16(13)12-24(19(15)27)17-9-8-14(25)10-18(17)26/h5-7,17H,8-12H2,1-4H3,(H,22,28)
InChIKeyHVRZKXCIQDPBDC-UHFFFAOYSA-N
XLogP2.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea with MolForge

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Related Compounds

4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 174075162
3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 123224931
3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea
CID 24895898
3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 24895847
4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388936
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
3-[7-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715034
3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide
CID 159942197
tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate
CID 58389174
4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 158933608
1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
CID 123831828
tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate
CID 167470457

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea (CID 158601626) is 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea is CN(Cc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The InChIKey is HVRZKXCIQDPBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,3)22-20(28)23(4)11-13-6-5-7-15-16(13)12-24(19(15)27)17-9-8-14(25)10-18(17)26/h5-7,17H,8-12H2,1-4H3,(H,22,28).
What are the key properties of 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea has a molecular weight of 385.46 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 158601626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).