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

C25H25Cl2N3O4 — CID 123224931

IUPAC3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c1CN(C1CCC(=O)CCCC1=O)C2=O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H25Cl2N3O4/c1-29(25(34)28-16-8-10-20(26)21(27)12-16)13-15-4-2-6-18-19(15)14-30(24(18)33)22-11-9-17(31)5-3-7-23(22)32/h2,4,6,8,10,12,22H,3,5,7,9,11,13-14H2,1H3,(H,28,34)
InChIKeyVHGXBSVHEQTVNN-UHFFFAOYSA-N
MW502.40 g/mol
LogP5.08
Rot. Bonds4

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

3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea (PubChem CID 123224931) has the molecular formula C25H25Cl2N3O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
PubChem CID123224931
Molecular FormulaC25H25Cl2N3O4
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC Name3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c1CN(C1CCC(=O)CCCC1=O)C2=O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H25Cl2N3O4/c1-29(25(34)28-16-8-10-20(26)21(27)12-16)13-15-4-2-6-18-19(15)14-30(24(18)33)22-11-9-17(31)5-3-7-23(22)32/h2,4,6,8,10,12,22H,3,5,7,9,11,13-14H2,1H3,(H,28,34)
InChIKeyVHGXBSVHEQTVNN-UHFFFAOYSA-N
XLogP5.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 24895847
3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 158601626
3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 174592485
1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
CID 123831828
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 24528577
3-(3,4-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
CID 24528585
N-[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-5-yl]-3-(methanesulfonamido)benzamide
CID 170731879
4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 174075162
3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736040
3-[7-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715034
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
CID 21414071
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 24896340

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea (CID 123224931) is 3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea is CN(Cc1cccc2c1CN(C1CCC(=O)CCCC1=O)C2=O)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The InChIKey is VHGXBSVHEQTVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4/c1-29(25(34)28-16-8-10-20(26)21(27)12-16)13-15-4-2-6-18-19(15)14-30(24(18)33)22-11-9-17(31)5-3-7-23(22)32/h2,4,6,8,10,12,22H,3,5,7,9,11,13-14H2,1H3,(H,28,34).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea has a molecular weight of 502.40 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 123224931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).