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

C24H23N3O2 — CID 5329907

IUPAC1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCCc1cc(-c2cccc3c2CNC3=O)ccc1NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H23N3O2/c1-3-16-13-17(19-8-5-9-20-21(19)14-25-23(20)28)10-11-22(16)27-24(29)26-18-7-4-6-15(2)12-18/h4-13H,3,14H2,1-2H3,(H,25,28)(H2,26,27,29)
InChIKeyPCLFEXGBYBJPGT-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.11
Rot. Bonds4

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

1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 5329907) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID5329907
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCCc1cc(-c2cccc3c2CNC3=O)ccc1NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H23N3O2/c1-3-16-13-17(19-8-5-9-20-21(19)14-25-23(20)28)10-11-22(16)27-24(29)26-18-7-4-6-15(2)12-18/h4-13H,3,14H2,1-2H3,(H,25,28)(H2,26,27,29)
InChIKeyPCLFEXGBYBJPGT-UHFFFAOYSA-N
XLogP5.11
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea (CID 5329907) is 1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea is CCc1cc(-c2cccc3c2CNC3=O)ccc1NC(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is PCLFEXGBYBJPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-3-16-13-17(19-8-5-9-20-21(19)14-25-23(20)28)10-11-22(16)27-24(29)26-18-7-4-6-15(2)12-18/h4-13H,3,14H2,1-2H3,(H,25,28)(H2,26,27,29).
What are the key properties of 1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 385.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 5329907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).