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

C20H21N3O4 — CID 108873285

IUPAC1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C20H21N3O4/c1-20(2,3)23-17(24)15-9-8-13(11-16(15)18(23)25)22-19(26)21-12-6-5-7-14(10-12)27-4/h5-11H,1-4H3,(H2,21,22,26)
InChIKeyXRNNUOVSPMFGAM-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.73
Rot. Bonds3

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

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea (PubChem CID 108873285) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
PubChem CID108873285
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C20H21N3O4/c1-20(2,3)23-17(24)15-9-8-13(11-16(15)18(23)25)22-19(26)21-12-6-5-7-14(10-12)27-4/h5-11H,1-4H3,(H2,21,22,26)
InChIKeyXRNNUOVSPMFGAM-UHFFFAOYSA-N
XLogP3.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pyridin-3-ylurea
CID 108873340
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-(2,6-dichlorophenyl)urea
CID 108873432
4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzamide
CID 108873391
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea
CID 108873170
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
CID 108873240
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea
CID 108873409
N-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]acetamide
CID 6467465
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea (CID 108873285) is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=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-(3-methoxyphenyl)urea?
The InChIKey is XRNNUOVSPMFGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-20(2,3)23-17(24)15-9-8-13(11-16(15)18(23)25)22-19(26)21-12-6-5-7-14(10-12)27-4/h5-11H,1-4H3,(H2,21,22,26).
What are the key properties of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea?
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea has a molecular weight of 367.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 108873285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).