[2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C24H22N2O5 — CID 9171818

IUPAC[2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c1
InChIInChI=1S/C24H22N2O5/c1-15-6-4-8-17(12-15)25-21(27)14-31-24(30)16-7-5-9-18(13-16)26-22(28)19-10-2-3-11-20(19)23(26)29/h2-9,12-13,19-20H,10-11,14H2,1H3,(H,25,27)/t19-,20+
InChIKeyHPBYUXFKKXTNOT-BGYRXZFFSA-N
MW418.45 g/mol
LogP3.25
Rot. Bonds5

About [2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

[2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 9171818) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID9171818
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c1
InChIInChI=1S/C24H22N2O5/c1-15-6-4-8-17(12-15)25-21(27)14-31-24(30)16-7-5-9-18(13-16)26-22(28)19-10-2-3-11-20(19)23(26)29/h2-9,12-13,19-20H,10-11,14H2,1H3,(H,25,27)/t19-,20+
InChIKeyHPBYUXFKKXTNOT-BGYRXZFFSA-N
XLogP3.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 9171809
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1109384
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298891
(4-bromophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1295898
[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204444
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124716394
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98339449
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 9171818) is [2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is Cc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is HPBYUXFKKXTNOT-BGYRXZFFSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15-6-4-8-17(12-15)25-21(27)14-31-24(30)16-7-5-9-18(13-16)26-22(28)19-10-2-3-11-20(19)23(26)29/h2-9,12-13,19-20H,10-11,14H2,1H3,(H,25,27)/t19-,20+.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
[2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 418.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 9171818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).