[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C19H20Cl2N2O5 — CID 4857826

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O5/c20-12-6-5-11(15(21)7-12)8-22-16(24)10-28-17(25)9-23-18(26)13-3-1-2-4-14(13)19(23)27/h5-7,13-14H,1-4,8-10H2,(H,22,24)
InChIKeyNBIFUDPTAIIPHK-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.33
Rot. Bonds6

About [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 4857826) has the molecular formula C19H20Cl2N2O5 and a molecular weight of 427.28 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID4857826
Molecular FormulaC19H20Cl2N2O5
Molecular Weight427.28 g/mol
Exact Mass426.07
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O5/c20-12-6-5-11(15(21)7-12)8-22-16(24)10-28-17(25)9-23-18(26)13-3-1-2-4-14(13)19(23)27/h5-7,13-14H,1-4,8-10H2,(H,22,24)
InChIKeyNBIFUDPTAIIPHK-UHFFFAOYSA-N
XLogP2.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-Dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4803429
[2-[2-(4-Chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 16292251
(1,3-Dioxoisoindol-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7998387
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2100301
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4428442
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843825
(1,3-Dioxoisoindol-2-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843845
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 9113795
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-[(4-chlorobenzoyl)amino]acetate
CID 4782861
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2499843
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2499846
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2499848

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 4857826) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is NBIFUDPTAIIPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5/c20-12-6-5-11(15(21)7-12)8-22-16(24)10-28-17(25)9-23-18(26)13-3-1-2-4-14(13)19(23)27/h5-7,13-14H,1-4,8-10H2,(H,22,24).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 427.28 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4857826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).