3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea

C22H25N3O3 — CID 66491139

IUPAC3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)NCc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H25N3O3/c1-3-13-24(14-4-2)22(28)23-15-16-9-11-17(12-10-16)25-20(26)18-7-5-6-8-19(18)21(25)27/h5-12H,3-4,13-15H2,1-2H3,(H,23,28)
InChIKeyZONLXYBQSKTZHU-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.82
Rot. Bonds7

About 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea

3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea (PubChem CID 66491139) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea
PubChem CID66491139
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)NCc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H25N3O3/c1-3-13-24(14-4-2)22(28)23-15-16-9-11-17(12-10-16)25-20(26)18-7-5-6-8-19(18)21(25)27/h5-12H,3-4,13-15H2,1-2H3,(H,23,28)
InChIKeyZONLXYBQSKTZHU-UHFFFAOYSA-N
XLogP3.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea?
The IUPAC name of 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea (CID 66491139) is 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea.
What is the SMILES notation for 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea?
The canonical SMILES for 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea is CCCN(CCC)C(=O)NCc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea?
The InChIKey is ZONLXYBQSKTZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-13-24(14-4-2)22(28)23-15-16-9-11-17(12-10-16)25-20(26)18-7-5-6-8-19(18)21(25)27/h5-12H,3-4,13-15H2,1-2H3,(H,23,28).
What are the key properties of 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea?
3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea has a molecular weight of 379.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea is sourced from PubChem (CID 66491139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).