1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea

C21H23N3O3 — CID 108872468

IUPAC1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)NC(C)c3ccccc3)cc2C1=O
InChIInChI=1S/C21H23N3O3/c1-13(2)12-24-19(25)17-10-9-16(11-18(17)20(24)26)23-21(27)22-14(3)15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H2,22,23,27)
InChIKeyDMOASNGVYGDGLL-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.82
Rot. Bonds5

About 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea

1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea (PubChem CID 108872468) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
PubChem CID108872468
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)NC(C)c3ccccc3)cc2C1=O
InChIInChI=1S/C21H23N3O3/c1-13(2)12-24-19(25)17-10-9-16(11-18(17)20(24)26)23-21(27)22-14(3)15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H2,22,23,27)
InChIKeyDMOASNGVYGDGLL-UHFFFAOYSA-N
XLogP3.82
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea
CID 108872514
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
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-(pyridin-2-ylmethyl)urea
CID 108872536
2-fluoro-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 2232250
1-(2-cyanoethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872763
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872755
1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872736

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea (CID 108872468) is 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea is CC(C)CN1C(=O)c2ccc(NC(=O)NC(C)c3ccccc3)cc2C1=O.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea?
The InChIKey is DMOASNGVYGDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13(2)12-24-19(25)17-10-9-16(11-18(17)20(24)26)23-21(27)22-14(3)15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea?
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea has a molecular weight of 365.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 108872468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).