1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea

C23H27N3O3 — CID 108873183

IUPAC1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea
SMILESCC(C)N(Cc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O
InChIInChI=1S/C23H27N3O3/c1-15(2)25(14-16-9-7-6-8-10-16)22(29)24-17-11-12-18-19(13-17)21(28)26(20(18)27)23(3,4)5/h6-13,15H,14H2,1-5H3,(H,24,29)
InChIKeyFKAZNGVTCCQJCX-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.52
Rot. Bonds4

About 1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea

1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea (PubChem CID 108873183) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea
PubChem CID108873183
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea
SMILESCC(C)N(Cc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O
InChIInChI=1S/C23H27N3O3/c1-15(2)25(14-16-9-7-6-8-10-16)22(29)24-17-11-12-18-19(13-17)21(28)26(20(18)27)23(3,4)5/h6-13,15H,14H2,1-5H3,(H,24,29)
InChIKeyFKAZNGVTCCQJCX-UHFFFAOYSA-N
XLogP4.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
1-benzyl-3-(3,4-dimethoxyphenyl)-1-propan-2-ylurea
CID 108866155
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methylbutyl)urea
CID 108873443
1-benzyl-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68520643
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108873487
[3-[[benzyl(propan-2-yl)carbamoyl]amino]phenyl] acetate
CID 108865087
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
CID 108873346
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-(4-tert-butylphenyl)urea
CID 108873381
1-benzyl-3-(2-bromophenyl)-1-propan-2-ylurea
CID 108868724

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea?
The IUPAC name of 1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea (CID 108873183) is 1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea?
The canonical SMILES for 1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea is CC(C)N(Cc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O.
What is the InChIKey of 1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea?
The InChIKey is FKAZNGVTCCQJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15(2)25(14-16-9-7-6-8-10-16)22(29)24-17-11-12-18-19(13-17)21(28)26(20(18)27)23(3,4)5/h6-13,15H,14H2,1-5H3,(H,24,29).
What are the key properties of 1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea?
1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea has a molecular weight of 393.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea is sourced from PubChem (CID 108873183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).