1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea

C25H28N4O4 — CID 166426747

IUPAC1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea
SMILESCc1cccc(C(C)(C)CNC(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C25H28N4O4/c1-15-5-4-6-17(11-15)25(2,3)14-26-24(33)27-18-7-8-19-16(12-18)13-29(23(19)32)20-9-10-21(30)28-22(20)31/h4-8,11-12,20H,9-10,13-14H2,1-3H3,(H2,26,27,33)(H,28,30,31)
InChIKeySLBSJLDOEHUTAD-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.86
Rot. Bonds5

About 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea

1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea (PubChem CID 166426747) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea
PubChem CID166426747
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea
SMILESCc1cccc(C(C)(C)CNC(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C25H28N4O4/c1-15-5-4-6-17(11-15)25(2,3)14-26-24(33)27-18-7-8-19-16(12-18)13-29(23(19)32)20-9-10-21(30)28-22(20)31/h4-8,11-12,20H,9-10,13-14H2,1-3H3,(H2,26,27,33)(H,28,30,31)
InChIKeySLBSJLDOEHUTAD-UHFFFAOYSA-N
XLogP2.86
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
CID 176565071
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide
CID 171088427
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]carbamate
CID 134580304
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(3-methylphenyl)propan-2-yl]urea
CID 176565051
1-(3-chloro-4-methylphenyl)-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]ethyl]urea
CID 155665320
1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
CID 176564968
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea
CID 143987126
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea
CID 176565007
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-(1H-indol-2-yl)acetamide
CID 177188173
1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea
CID 156528211

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea (CID 166426747) is 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea is Cc1cccc(C(C)(C)CNC(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea?
The InChIKey is SLBSJLDOEHUTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15-5-4-6-17(11-15)25(2,3)14-26-24(33)27-18-7-8-19-16(12-18)13-29(23(19)32)20-9-10-21(30)28-22(20)31/h4-8,11-12,20H,9-10,13-14H2,1-3H3,(H2,26,27,33)(H,28,30,31).
What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea?
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea has a molecular weight of 448.52 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea is sourced from PubChem (CID 166426747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).