N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide

C19H22ClN3O4 — CID 24980067

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H22ClN3O4/c1-22(10-16(24)21-15-9-5-4-8-14(15)20)17(25)11-23-18(26)12-6-2-3-7-13(12)19(23)27/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,24)
InChIKeyHMVVZZGRAHDIGX-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.91
Rot. Bonds5

About N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide

N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide (PubChem CID 24980067) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
PubChem CID24980067
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H22ClN3O4/c1-22(10-16(24)21-15-9-5-4-8-14(15)20)17(25)11-23-18(26)12-6-2-3-7-13(12)19(23)27/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,24)
InChIKeyHMVVZZGRAHDIGX-UHFFFAOYSA-N
XLogP1.91
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.91
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

2-Pyrrol4-[4-(2-chloro-phenyl)-piperazin-1-yl]-butylmorpho-isoindole-1,3-dione
CID 6425322
3-{4-[4-(2-Chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 24854370
N-(3-Chloro-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
CID 717489
N-[2-(2-chloroanilino)-2-oxoethyl]cyclohexanecarboxamide
CID 799340
N-(2-chloro-4-methylphenyl)-2-{8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetamide
CID 2578362
N-(2-chlorophenyl)-2-[4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3627944
[2-(2,6-Dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4803429
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-methylacetamide
CID 16311735
N-[2-{4-(3-Chlorophenyl)-piperazin-1-yl}-ethyl]-3-cyclohexyl-pyrrolidine-2,5-dione
CID 25269976
1-[2-(4-chlorophenyl)acetyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 44014659
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide
CID 2870975
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 4781646

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide (CID 24980067) is N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The InChIKey is HMVVZZGRAHDIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-22(10-16(24)21-15-9-5-4-8-14(15)20)17(25)11-23-18(26)12-6-2-3-7-13(12)19(23)27/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,24).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide has a molecular weight of 391.86 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 24980067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).