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

C22H21ClN4O4 — CID 24895847

IUPAC3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O4/c1-26(22(31)24-15-6-3-5-14(23)10-15)11-13-4-2-7-16-17(13)12-27(21(16)30)18-8-9-19(28)25-20(18)29/h2-7,10,18H,8-9,11-12H2,1H3,(H,24,31)(H,25,28,29)
InChIKeyKKNRCHVDDWQDBV-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.76
Rot. Bonds4

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

3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea (PubChem CID 24895847) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
PubChem CID24895847
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O4/c1-26(22(31)24-15-6-3-5-14(23)10-15)11-13-4-2-7-16-17(13)12-27(21(16)30)18-8-9-19(28)25-20(18)29/h2-7,10,18H,8-9,11-12H2,1H3,(H,24,31)(H,25,28,29)
InChIKeyKKNRCHVDDWQDBV-UHFFFAOYSA-N
XLogP2.76
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 174592485
3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 123224931
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733949
3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736040
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 24896340
3-[7-[[methyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726173
3-[7-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715034
3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727583
3-[7-[[2-aminobutyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728703
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea (CID 24895847) is 3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea is CN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The InChIKey is KKNRCHVDDWQDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-26(22(31)24-15-6-3-5-14(23)10-15)11-13-4-2-7-16-17(13)12-27(21(16)30)18-8-9-19(28)25-20(18)29/h2-7,10,18H,8-9,11-12H2,1H3,(H,24,31)(H,25,28,29).
What are the key properties of 3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea has a molecular weight of 440.89 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 24895847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).