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

C21H19ClN4O4 — CID 24788696

IUPAC1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(Cl)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19ClN4O4/c22-14-2-4-15(5-3-14)24-21(30)23-10-12-1-6-16-13(9-12)11-26(20(16)29)17-7-8-18(27)25-19(17)28/h1-6,9,17H,7-8,10-11H2,(H2,23,24,30)(H,25,27,28)
InChIKeyBCTZVDWPHVNFTR-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.42
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 24788696) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID24788696
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(Cl)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19ClN4O4/c22-14-2-4-15(5-3-14)24-21(30)23-10-12-1-6-16-13(9-12)11-26(20(16)29)17-7-8-18(27)25-19(17)28/h1-6,9,17H,7-8,10-11H2,(H2,23,24,30)(H,25,27,28)
InChIKeyBCTZVDWPHVNFTR-UHFFFAOYSA-N
XLogP2.42
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.42
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

Halopemide
CID 65490
CC-885
CID 24788636
1-(3-chlorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329890
4-Chloro-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 21428850
(S)-N-(1-(4-(5-Chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-naphthamide
CID 25105713
3-{2-[4-(4-Chloro-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one
CID 9841608
N-(2-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-4-methylbenzamide
CID 21429000
1-(2-Chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
CID 24788375
1-(3-Chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
CID 24788438
1-(4-Chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
CID 24788439
1-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-3-(4-fluoro-phenyl)-urea
CID 44538622
1-(2,6-dichloro-phenyl)-3-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-urea
CID 44538728

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 24788696) is 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is O=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(Cl)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The InChIKey is BCTZVDWPHVNFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c22-14-2-4-15(5-3-14)24-21(30)23-10-12-1-6-16-13(9-12)11-26(20(16)29)17-7-8-18(27)25-19(17)28/h1-6,9,17H,7-8,10-11H2,(H2,23,24,30)(H,25,27,28).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 426.86 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 24788696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).