4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide

C19H17Cl2N3O3 — CID 9323475

IUPAC4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C19H17Cl2N3O3/c1-22-17(25)12-5-3-11(4-6-12)9-23(2)10-24-18(26)13-7-15(20)16(21)8-14(13)19(24)27/h3-8H,9-10H2,1-2H3,(H,22,25)
InChIKeyFIQAYLPFHODEMT-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.04
Rot. Bonds5

About 4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide

4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide (PubChem CID 9323475) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is 4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide
PubChem CID9323475
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C19H17Cl2N3O3/c1-22-17(25)12-5-3-11(4-6-12)9-23(2)10-24-18(26)13-7-15(20)16(21)8-14(13)19(24)27/h3-8H,9-10H2,1-2H3,(H,22,25)
InChIKeyFIQAYLPFHODEMT-UHFFFAOYSA-N
XLogP3.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(5-ethyl-2,3-dioxoindol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323832
N-methyl-4-[[methyl-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]amino]methyl]benzamide
CID 9323622
N-methyl-4-[[methyl-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]amino]methyl]benzamide
CID 9323282
4-[[[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 9323874
N-methyl-4-[[methyl-[4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoyl]amino]methyl]benzamide
CID 26722353
4-[[2-(2,5-dichlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide
CID 9124097
4-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]-N-methylbenzamide
CID 112797194
methyl 3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoate
CID 37215555
N-methyl-4-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 42540672
N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323541
4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide
CID 9124093
N-methyl-4-[[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]methyl]benzamide
CID 120980533

Frequently Asked Questions

What is the IUPAC name of 4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide (CID 9323475) is 4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1.
What is the InChIKey of 4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide?
The InChIKey is FIQAYLPFHODEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-22-17(25)12-5-3-11(4-6-12)9-23(2)10-24-18(26)13-7-15(20)16(21)8-14(13)19(24)27/h3-8H,9-10H2,1-2H3,(H,22,25).
What are the key properties of 4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide?
4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide has a molecular weight of 406.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 9323475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).