N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide

C21H19Cl2N3O4 — CID 2541434

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19Cl2N3O4/c1-25(12-17(27)24-19-15(22)8-4-9-16(19)23)18(28)10-5-11-26-20(29)13-6-2-3-7-14(13)21(26)30/h2-4,6-9H,5,10-12H2,1H3,(H,24,27)
InChIKeyMULAQLOZZOZFKO-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.47
Rot. Bonds7

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide (PubChem CID 2541434) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
PubChem CID2541434
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19Cl2N3O4/c1-25(12-17(27)24-19-15(22)8-4-9-16(19)23)18(28)10-5-11-26-20(29)13-6-2-3-7-14(13)21(26)30/h2-4,6-9H,5,10-12H2,1H3,(H,24,27)
InChIKeyMULAQLOZZOZFKO-UHFFFAOYSA-N
XLogP3.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.47
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-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-N-P-tolyl-acetamide
CID 344672
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide
CID 223985
N-(4-Amino-2-chlorophenyl)phthalimide
CID 6603717
ST50052723
CID 721301
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(2-isopropyl-phenyl)-acetamide
CID 680595
2-Pyrrol4-[4-(2-chloro-phenyl)-piperazin-1-yl]-butylmorpho-isoindole-1,3-dione
CID 6425322
N-(4-Dimethylamino-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
CID 679884
N-(3-Acetyl-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
CID 721388
2,4-dichloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
CID 2070994
N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3990198
2-Cyclohexyl-N-(2,6-dichlorophenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 16020085
3-{2-[4-(4-Chloro-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one
CID 9841608

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide (CID 2541434) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The InChIKey is MULAQLOZZOZFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c1-25(12-17(27)24-19-15(22)8-4-9-16(19)23)18(28)10-5-11-26-20(29)13-6-2-3-7-14(13)21(26)30/h2-4,6-9H,5,10-12H2,1H3,(H,24,27).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide has a molecular weight of 448.31 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide is sourced from PubChem (CID 2541434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).