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

C22H25N3O3 — CID 108872760

IUPAC1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)NCCCc3ccccc3)cc2C1=O
InChIInChI=1S/C22H25N3O3/c1-15(2)14-25-20(26)18-11-10-17(13-19(18)21(25)27)24-22(28)23-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H2,23,24,28)
InChIKeyBWWBDOKTDZVZOI-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.69
Rot. Bonds7

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

1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea (PubChem CID 108872760) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
PubChem CID108872760
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)NCCCc3ccccc3)cc2C1=O
InChIInChI=1S/C22H25N3O3/c1-15(2)14-25-20(26)18-11-10-17(13-19(18)21(25)27)24-22(28)23-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H2,23,24,28)
InChIKeyBWWBDOKTDZVZOI-UHFFFAOYSA-N
XLogP3.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
CID 108872082
1-(2-cyanoethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872763
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(3-phenylpropyl)urea
CID 108874248
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872736
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
CID 108872468
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea
CID 108872533
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-(2-phenylsulfanylphenyl)urea
CID 108872514
methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
CID 108872730

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea (CID 108872760) is 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea is CC(C)CN1C(=O)c2ccc(NC(=O)NCCCc3ccccc3)cc2C1=O.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea?
The InChIKey is BWWBDOKTDZVZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(2)14-25-20(26)18-11-10-17(13-19(18)21(25)27)24-22(28)23-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea?
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea has a molecular weight of 379.46 g/mol, XLogP of 3.69, 7 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-(3-phenylpropyl)urea is sourced from PubChem (CID 108872760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).