1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea

C25H25N3O4 — CID 5329915

IUPAC1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCOCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c1C(=O)NC2
InChIInChI=1S/C25H25N3O4/c1-16-4-3-5-19(14-16)28-25(30)27-18-8-6-17(7-9-18)20-10-11-22(32-13-12-31-2)23-21(20)15-26-24(23)29/h3-11,14H,12-13,15H2,1-2H3,(H,26,29)(H2,27,28,30)
InChIKeyGULMNVJVAFUDLL-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.57
Rot. Bonds7

About 1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 5329915) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID5329915
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCOCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c1C(=O)NC2
InChIInChI=1S/C25H25N3O4/c1-16-4-3-5-19(14-16)28-25(30)27-18-8-6-17(7-9-18)20-10-11-22(32-13-12-31-2)23-21(20)15-26-24(23)29/h3-11,14H,12-13,15H2,1-2H3,(H,26,29)(H2,27,28,30)
InChIKeyGULMNVJVAFUDLL-UHFFFAOYSA-N
XLogP4.57
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea (CID 5329915) is 1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea is COCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c1C(=O)NC2.
What is the InChIKey of 1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is GULMNVJVAFUDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16-4-3-5-19(14-16)28-25(30)27-18-8-6-17(7-9-18)20-10-11-22(32-13-12-31-2)23-21(20)15-26-24(23)29/h3-11,14H,12-13,15H2,1-2H3,(H,26,29)(H2,27,28,30).
What are the key properties of 1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 431.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-methoxyethoxy)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 5329915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).