1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea

C21H20Cl2N4O3 — CID 135264654

IUPAC1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2Cc3ccc(CNC(=O)Nc4cc(Cl)ccc4Cl)cc3C2)C(=O)N1
InChIInChI=1S/C21H20Cl2N4O3/c22-15-3-4-16(23)17(8-15)25-21(30)24-9-12-1-2-13-10-27(11-14(13)7-12)18-5-6-19(28)26-20(18)29/h1-4,7-8,18H,5-6,9-11H2,(H2,24,25,30)(H,26,28,29)
InChIKeyFZVJQBDSJSSXES-UHFFFAOYSA-N
MW447.32 g/mol
LogP3.44
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea

1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea (PubChem CID 135264654) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea
PubChem CID135264654
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2Cc3ccc(CNC(=O)Nc4cc(Cl)ccc4Cl)cc3C2)C(=O)N1
InChIInChI=1S/C21H20Cl2N4O3/c22-15-3-4-16(23)17(8-15)25-21(30)24-9-12-1-2-13-10-27(11-14(13)7-12)18-5-6-19(28)26-20(18)29/h1-4,7-8,18H,5-6,9-11H2,(H2,24,25,30)(H,26,28,29)
InChIKeyFZVJQBDSJSSXES-UHFFFAOYSA-N
XLogP3.44
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 53.44
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-[(2,4-dichlorophenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindole-5-carboxamide
CID 67023326
1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 70944165
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538830
3-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 171058791
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindole-5-carboxamide
CID 67023218
N-[(4-chlorophenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindole-5-carboxamide
CID 67023304
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326113
1-(3-chloro-2-methylphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326115
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea (CID 135264654) is 1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea is O=C1CCC(N2Cc3ccc(CNC(=O)Nc4cc(Cl)ccc4Cl)cc3C2)C(=O)N1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea?
The InChIKey is FZVJQBDSJSSXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c22-15-3-4-16(23)17(8-15)25-21(30)24-9-12-1-2-13-10-27(11-14(13)7-12)18-5-6-19(28)26-20(18)29/h1-4,7-8,18H,5-6,9-11H2,(H2,24,25,30)(H,26,28,29).
What are the key properties of 1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea?
1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea has a molecular weight of 447.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]urea is sourced from PubChem (CID 135264654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).