2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one

C26H26N2O4 — CID 164628918

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1N1Cc2cc(CNCCO)ccc2C1=O
InChIInChI=1S/C26H26N2O4/c1-17-21(19-6-8-24-25(14-19)32-12-11-31-24)3-2-4-23(17)28-16-20-13-18(15-27-9-10-29)5-7-22(20)26(28)30/h2-8,13-14,27,29H,9-12,15-16H2,1H3
InChIKeyXEOZTRCGSMCBCI-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.68
Rot. Bonds6

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one (PubChem CID 164628918) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one
PubChem CID164628918
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1N1Cc2cc(CNCCO)ccc2C1=O
InChIInChI=1S/C26H26N2O4/c1-17-21(19-6-8-24-25(14-19)32-12-11-31-24)3-2-4-23(17)28-16-20-13-18(15-27-9-10-29)5-7-22(20)26(28)30/h2-8,13-14,27,29H,9-12,15-16H2,1H3
InChIKeyXEOZTRCGSMCBCI-UHFFFAOYSA-N
XLogP3.68
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one (CID 164628918) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1Cc2cc(CNCCO)ccc2C1=O.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one?
The InChIKey is XEOZTRCGSMCBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-17-21(19-6-8-24-25(14-19)32-12-11-31-24)3-2-4-23(17)28-16-20-13-18(15-27-9-10-29)5-7-22(20)26(28)30/h2-8,13-14,27,29H,9-12,15-16H2,1H3.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one has a molecular weight of 430.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 164628918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).