[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C23H24N2O5 — CID 8886213

IUPAC[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O
InChIInChI=1S/C23H24N2O5/c1-4-5-12-24(3)20(26)14-30-23(29)16-10-11-17-18(13-16)22(28)25(21(17)27)19-9-7-6-8-15(19)2/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyCVDPXSPVWUGXED-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.21
Rot. Bonds7

About [2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 8886213) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID8886213
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O
InChIInChI=1S/C23H24N2O5/c1-4-5-12-24(3)20(26)14-30-23(29)16-10-11-17-18(13-16)22(28)25(21(17)27)19-9-7-6-8-15(19)2/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyCVDPXSPVWUGXED-UHFFFAOYSA-N
XLogP3.21
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593500
2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218330
[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802518
1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1036799
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577269
2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187678

Frequently Asked Questions

What is the IUPAC name of [2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 8886213) is [2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCCCN(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O.
What is the InChIKey of [2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is CVDPXSPVWUGXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-5-12-24(3)20(26)14-30-23(29)16-10-11-17-18(13-16)22(28)25(21(17)27)19-9-7-6-8-15(19)2/h6-11,13H,4-5,12,14H2,1-3H3.
What are the key properties of [2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 8886213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).