[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C24H24N2O5 — CID 7630591

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)Cc3ccc(C)cc3C)cc2C1=O
InChIInChI=1S/C24H24N2O5/c1-5-10-26-22(28)19-9-8-17(12-20(19)23(26)29)24(30)31-14-21(27)25(4)13-18-7-6-15(2)11-16(18)3/h5-9,11-12H,1,10,13-14H2,2-4H3
InChIKeyAYSNZLCKSOFNSP-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.90
Rot. Bonds7

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 7630591) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID7630591
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)Cc3ccc(C)cc3C)cc2C1=O
InChIInChI=1S/C24H24N2O5/c1-5-10-26-22(28)19-9-8-17(12-20(19)23(26)29)24(30)31-14-21(27)25(4)13-18-7-6-15(2)11-16(18)3/h5-9,11-12H,1,10,13-14H2,2-4H3
InChIKeyAYSNZLCKSOFNSP-UHFFFAOYSA-N
XLogP2.90
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
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

N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9228031
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7778606
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate
CID 18196850
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639449
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41179156
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686977
[2-(2-methoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510643
N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359802
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 7630591) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)Cc3ccc(C)cc3C)cc2C1=O.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is AYSNZLCKSOFNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-5-10-26-22(28)19-9-8-17(12-20(19)23(26)29)24(30)31-14-21(27)25(4)13-18-7-6-15(2)11-16(18)3/h5-9,11-12H,1,10,13-14H2,2-4H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 7630591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).