[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C26H28N2O6 — CID 2483272

IUPAC[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O
InChIInChI=1S/C26H28N2O6/c1-3-13-27(15-17-5-6-17)23(29)16-34-26(32)18-7-12-21-22(14-18)25(31)28(24(21)30)19-8-10-20(11-9-19)33-4-2/h7-12,14,17H,3-6,13,15-16H2,1-2H3
InChIKeyDSLJNEXJIOPEGV-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.69
Rot. Bonds10

About [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2483272) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2483272
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O
InChIInChI=1S/C26H28N2O6/c1-3-13-27(15-17-5-6-17)23(29)16-34-26(32)18-7-12-21-22(14-18)25(31)28(24(21)30)19-8-10-20(11-9-19)33-4-2/h7-12,14,17H,3-6,13,15-16H2,1-2H3
InChIKeyDSLJNEXJIOPEGV-UHFFFAOYSA-N
XLogP3.69
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2483272) is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CCCN(CC1CC1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O.
What is the InChIKey of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DSLJNEXJIOPEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-3-13-27(15-17-5-6-17)23(29)16-34-26(32)18-7-12-21-22(14-18)25(31)28(24(21)30)19-8-10-20(11-9-19)33-4-2/h7-12,14,17H,3-6,13,15-16H2,1-2H3.
What are the key properties of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2483272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).