1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea

C24H21N3O3 — CID 50740575

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCC(c2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H21N3O3/c1-16-11-13-18(14-12-16)26-24(30)25-15-21(17-7-3-2-4-8-17)27-22(28)19-9-5-6-10-20(19)23(27)29/h2-14,21H,15H2,1H3,(H2,25,26,30)
InChIKeyTYZOSBIKEGKPGM-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.15
Rot. Bonds5

About 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea

1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea (PubChem CID 50740575) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
PubChem CID50740575
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCC(c2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H21N3O3/c1-16-11-13-18(14-12-16)26-24(30)25-15-21(17-7-3-2-4-8-17)27-22(28)19-9-5-6-10-20(19)23(27)29/h2-14,21H,15H2,1H3,(H2,25,26,30)
InChIKeyTYZOSBIKEGKPGM-UHFFFAOYSA-N
XLogP4.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea
CID 50740498
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea
CID 50740594
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 7384639
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 18578202
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
1-(2,2-diphenylethyl)-3-(4-propan-2-ylphenyl)urea
CID 3343783
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
1-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-(4-methylphenyl)urea
CID 90496420
1-(2,3-dihydroxypropyl)-3-(4-methylphenyl)urea
CID 3712236
1-(4-methylphenyl)-3-(2-piperidin-1-yl-2-thiophen-3-ylethyl)urea
CID 16931316
[3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 18442328

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea (CID 50740575) is 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCC(c2ccccc2)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea?
The InChIKey is TYZOSBIKEGKPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-16-11-13-18(14-12-16)26-24(30)25-15-21(17-7-3-2-4-8-17)27-22(28)19-9-5-6-10-20(19)23(27)29/h2-14,21H,15H2,1H3,(H2,25,26,30).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea?
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea has a molecular weight of 399.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 50740575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).