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

C22H20N4O2 — CID 5329909

IUPAC1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(N)c4c3CNC4=O)cc2)c1
InChIInChI=1S/C22H20N4O2/c1-13-3-2-4-16(11-13)26-22(28)25-15-7-5-14(6-8-15)17-9-10-19(23)20-18(17)12-24-21(20)27/h2-11H,12,23H2,1H3,(H,24,27)(H2,25,26,28)
InChIKeyYVWSSWXGYNAMIC-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.13
Rot. Bonds3

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

1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 5329909) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID5329909
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(N)c4c3CNC4=O)cc2)c1
InChIInChI=1S/C22H20N4O2/c1-13-3-2-4-16(11-13)26-22(28)25-15-7-5-14(6-8-15)17-9-10-19(23)20-18(17)12-24-21(20)27/h2-11H,12,23H2,1H3,(H,24,27)(H2,25,26,28)
InChIKeyYVWSSWXGYNAMIC-UHFFFAOYSA-N
XLogP4.13
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea (CID 5329909) is 1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3ccc(N)c4c3CNC4=O)cc2)c1.
What is the InChIKey of 1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is YVWSSWXGYNAMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-13-3-2-4-16(11-13)26-22(28)25-15-7-5-14(6-8-15)17-9-10-19(23)20-18(17)12-24-21(20)27/h2-11H,12,23H2,1H3,(H,24,27)(H2,25,26,28).
What are the key properties of 1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 372.43 g/mol, XLogP of 4.13, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-amino-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 5329909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).