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

C23H21N3O2 — CID 5329902

IUPAC1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIInChI=1S/C23H21N3O2/c1-14-5-3-6-17(11-14)25-23(28)26-21-10-9-16(12-15(21)2)18-7-4-8-19-20(18)13-24-22(19)27/h3-12H,13H2,1-2H3,(H,24,27)(H2,25,26,28)
InChIKeyBOBGABAXWFYHQX-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.86
Rot. Bonds3

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

1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 5329902) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID5329902
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIInChI=1S/C23H21N3O2/c1-14-5-3-6-17(11-14)25-23(28)26-21-10-9-16(12-15(21)2)18-7-4-8-19-20(18)13-24-22(19)27/h3-12H,13H2,1-2H3,(H,24,27)(H2,25,26,28)
InChIKeyBOBGABAXWFYHQX-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-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea (CID 5329902) is 1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1.
What is the InChIKey of 1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is BOBGABAXWFYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-14-5-3-6-17(11-14)25-23(28)26-21-10-9-16(12-15(21)2)18-7-4-8-19-20(18)13-24-22(19)27/h3-12H,13H2,1-2H3,(H,24,27)(H2,25,26,28).
What are the key properties of 1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
1-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)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-[2-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 5329902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).