[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C24H22N2O5 — CID 7738681

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C24H22N2O5/c1-3-12-25(13-4-2)21(27)16-31-24(30)18-10-11-19-20(14-18)23(29)26(22(19)28)15-17-8-6-5-7-9-17/h3-11,14H,1-2,12-13,15-16H2
InChIKeyWZSHIDBQIIFKNT-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.84
Rot. Bonds9

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7738681) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID7738681
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C24H22N2O5/c1-3-12-25(13-4-2)21(27)16-31-24(30)18-10-11-19-20(14-18)23(29)26(22(19)28)15-17-8-6-5-7-9-17/h3-11,14H,1-2,12-13,15-16H2
InChIKeyWZSHIDBQIIFKNT-UHFFFAOYSA-N
XLogP2.84
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.84
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

[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55448411
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
2-benzyl-1,3-dioxo-N-phenyl-N-prop-2-enylisoindole-5-carboxamide
CID 55551272
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639449
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686977
[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198468
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 44637901
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 7738681) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is C=CCN(CC=C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is WZSHIDBQIIFKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-3-12-25(13-4-2)21(27)16-31-24(30)18-10-11-19-20(14-18)23(29)26(22(19)28)15-17-8-6-5-7-9-17/h3-11,14H,1-2,12-13,15-16H2.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7738681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).