2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione

C19H26N2O4 — CID 59904022

IUPAC2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESCCOC1(OCC)CCN(C)[C@H](CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C19H26N2O4/c1-4-24-19(25-5-2)10-11-20(3)14(12-19)13-21-17(22)15-8-6-7-9-16(15)18(21)23/h6-9,14H,4-5,10-13H2,1-3H3/t14-/m0/s1
InChIKeyFULLYLATFDBIMM-AWEZNQCLSA-N
MW346.43 g/mol
LogP2.15
Rot. Bonds6

About 2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione

2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 59904022) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
PubChem CID59904022
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESCCOC1(OCC)CCN(C)[C@H](CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C19H26N2O4/c1-4-24-19(25-5-2)10-11-20(3)14(12-19)13-21-17(22)15-8-6-7-9-16(15)18(21)23/h6-9,14H,4-5,10-13H2,1-3H3/t14-/m0/s1
InChIKeyFULLYLATFDBIMM-AWEZNQCLSA-N
XLogP2.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (CID 59904022) is 2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is CCOC1(OCC)CCN(C)[C@H](CN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is FULLYLATFDBIMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-24-19(25-5-2)10-11-20(3)14(12-19)13-21-17(22)15-8-6-7-9-16(15)18(21)23/h6-9,14H,4-5,10-13H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 346.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4,4-diethoxy-1-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 59904022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).