2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C19H17Cl2N3O3 — CID 9304258

IUPAC2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C19H17Cl2N3O3/c1-23(2)12-5-3-11(4-6-12)9-22-17(25)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)
InChIKeyBRWWUPGVZYWVNQ-UHFFFAOYSA-N
MW406.27 g/mol
LogP2.97
Rot. Bonds5

About 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 9304258) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID9304258
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C19H17Cl2N3O3/c1-23(2)12-5-3-11(4-6-12)9-22-17(25)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)
InChIKeyBRWWUPGVZYWVNQ-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9305460
N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 8889066
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 113201465
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 30425605
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 41497799
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 2708445
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 97090099
N-[2-(benzylsulfamoyl)ethyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 55795473
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methyl-N-(4-methylphenyl)acetamide
CID 60622034
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51207809

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 9304258) is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide is CN(C)c1ccc(CNC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1.
What is the InChIKey of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is BRWWUPGVZYWVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-23(2)12-5-3-11(4-6-12)9-22-17(25)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 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 406.27 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 9304258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).