N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide

C28H25N3O6 — CID 175139690

IUPACN-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3ccc4c(c3)OCCO4)c1C)C2=O
InChIInChI=1S/C28H25N3O6/c1-16-20(18-7-9-24-25(15-18)37-13-12-36-24)4-3-5-23(16)31-27(34)21-8-6-19(14-22(21)28(31)35)26(33)30-11-10-29-17(2)32/h3-9,14-15H,10-13H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyXRMDTFVNEMIBDF-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.10
Rot. Bonds6

About N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide

N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 175139690) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID175139690
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC NameN-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3ccc4c(c3)OCCO4)c1C)C2=O
InChIInChI=1S/C28H25N3O6/c1-16-20(18-7-9-24-25(15-18)37-13-12-36-24)4-3-5-23(16)31-27(34)21-8-6-19(14-22(21)28(31)35)26(33)30-11-10-29-17(2)32/h3-9,14-15H,10-13H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyXRMDTFVNEMIBDF-UHFFFAOYSA-N
XLogP3.10
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide (CID 175139690) is N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide is CC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3ccc4c(c3)OCCO4)c1C)C2=O.
What is the InChIKey of N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is XRMDTFVNEMIBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-16-20(18-7-9-24-25(15-18)37-13-12-36-24)4-3-5-23(16)31-27(34)21-8-6-19(14-22(21)28(31)35)26(33)30-11-10-29-17(2)32/h3-9,14-15H,10-13H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide?
N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 175139690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).