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

C22H19N3O2 — CID 5329887

IUPAC1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1
InChIInChI=1S/C22H19N3O2/c1-14-5-9-16(10-6-14)24-22(27)25-17-11-7-15(8-12-17)18-3-2-4-19-20(18)13-23-21(19)26/h2-12H,13H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyHDYAQZTYJSNOEK-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.55
Rot. Bonds3

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

1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 5329887) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID5329887
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1
InChIInChI=1S/C22H19N3O2/c1-14-5-9-16(10-6-14)24-22(27)25-17-11-7-15(8-12-17)18-3-2-4-19-20(18)13-23-21(19)26/h2-12H,13H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyHDYAQZTYJSNOEK-UHFFFAOYSA-N
XLogP4.55
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 5329887) is 1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is HDYAQZTYJSNOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-14-5-9-16(10-6-14)24-22(27)25-17-11-7-15(8-12-17)18-3-2-4-19-20(18)13-23-21(19)26/h2-12H,13H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of 1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 357.41 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 5329887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).