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

C23H19N3O3 — CID 66491140

IUPAC1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1)NCc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H19N3O3/c27-21-19-8-4-5-9-20(19)22(28)26(21)18-12-10-17(11-13-18)15-25-23(29)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,24,25,29)
InChIKeyCTKBPAZQVPZELM-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.49
Rot. Bonds5

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

1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea (PubChem CID 66491140) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea
PubChem CID66491140
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1)NCc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H19N3O3/c27-21-19-8-4-5-9-20(19)22(28)26(21)18-12-10-17(11-13-18)15-25-23(29)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,24,25,29)
InChIKeyCTKBPAZQVPZELM-UHFFFAOYSA-N
XLogP3.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.49
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-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-3-(3-hydroxy-2-pyridinyl)urea
CID 66491225
2-[4-(ethylaminomethyl)phenyl]isoindole-1,3-dione
CID 106913246
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(2-phenylethyl)acetamide
CID 110343488
3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea
CID 66491139
N-benzyl-2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 19132955
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 110343482
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid
CID 67900422
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(furan-2-ylmethyl)acetamide
CID 110343476
5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid
CID 56676513

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea (CID 66491140) is 1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea is O=C(NCc1ccccc1)NCc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea?
The InChIKey is CTKBPAZQVPZELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c27-21-19-8-4-5-9-20(19)22(28)26(21)18-12-10-17(11-13-18)15-25-23(29)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,24,25,29).
What are the key properties of 1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea?
1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea has a molecular weight of 385.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea is sourced from PubChem (CID 66491140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).