1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

C21H18Cl2N4O4 — CID 44539422

IUPAC1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(Cl)c(Cl)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H18Cl2N4O4/c22-15-4-2-13(8-16(15)23)25-21(31)24-9-11-1-3-14-12(7-11)10-27(20(14)30)17-5-6-18(28)26-19(17)29/h1-4,7-8,17H,5-6,9-10H2,(H2,24,25,31)(H,26,28,29)
InChIKeyYXTVLLJONNNBNQ-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.08
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 44539422) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID44539422
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC Name1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(Cl)c(Cl)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H18Cl2N4O4/c22-15-4-2-13(8-16(15)23)25-21(31)24-9-11-1-3-14-12(7-11)10-27(20(14)30)17-5-6-18(28)26-19(17)29/h1-4,7-8,17H,5-6,9-10H2,(H2,24,25,31)(H,26,28,29)
InChIKeyYXTVLLJONNNBNQ-UHFFFAOYSA-N
XLogP3.08
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 44539422) is 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is O=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(Cl)c(Cl)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The InChIKey is YXTVLLJONNNBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c22-15-4-2-13(8-16(15)23)25-21(31)24-9-11-1-3-14-12(7-11)10-27(20(14)30)17-5-6-18(28)26-19(17)29/h1-4,7-8,17H,5-6,9-10H2,(H2,24,25,31)(H,26,28,29).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 461.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 44539422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).