1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C23H21N3O2 — CID 5329896

IUPAC1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIInChI=1S/C23H21N3O2/c1-14-10-15(2)12-18(11-14)26-23(28)25-17-8-6-16(7-9-17)19-4-3-5-20-21(19)13-24-22(20)27/h3-12H,13H2,1-2H3,(H,24,27)(H2,25,26,28)
InChIKeyPUUFQSCAAHBUHO-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.86
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 5329896) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID5329896
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIInChI=1S/C23H21N3O2/c1-14-10-15(2)12-18(11-14)26-23(28)25-17-8-6-16(7-9-17)19-4-3-5-20-21(19)13-24-22(20)27/h3-12H,13H2,1-2H3,(H,24,27)(H2,25,26,28)
InChIKeyPUUFQSCAAHBUHO-UHFFFAOYSA-N
XLogP4.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 5329896) is 1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is PUUFQSCAAHBUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-14-10-15(2)12-18(11-14)26-23(28)25-17-8-6-16(7-9-17)19-4-3-5-20-21(19)13-24-22(20)27/h3-12H,13H2,1-2H3,(H,24,27)(H2,25,26,28).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 371.44 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 5329896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).