4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate

C21H29N3O6 — CID 70471105

IUPAC4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
SMILESCC1CCCC(C)N1CCOc1ccc2c(c1)C(=O)N(CCCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C21H29N3O6/c1-15-6-5-7-16(2)22(15)11-13-29-17-8-9-18-19(14-17)21(26)23(20(18)25)10-3-4-12-30-24(27)28/h8-9,14-16H,3-7,10-13H2,1-2H3
InChIKeyUTNGVOCQIMUTCC-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.91
Rot. Bonds10

About 4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate

4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate (PubChem CID 70471105) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate.

Molecular Properties

Compound Name4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
PubChem CID70471105
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
SMILESCC1CCCC(C)N1CCOc1ccc2c(c1)C(=O)N(CCCCO[N+](=O)[O-])C2=O
InChIInChI=1S/C21H29N3O6/c1-15-6-5-7-16(2)22(15)11-13-29-17-8-9-18-19(14-17)21(26)23(20(18)25)10-3-4-12-30-24(27)28/h8-9,14-16H,3-7,10-13H2,1-2H3
InChIKeyUTNGVOCQIMUTCC-UHFFFAOYSA-N
XLogP2.91
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate?
The IUPAC name of 4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate (CID 70471105) is 4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate.
What is the SMILES notation for 4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate?
The canonical SMILES for 4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate is CC1CCCC(C)N1CCOc1ccc2c(c1)C(=O)N(CCCCO[N+](=O)[O-])C2=O.
What is the InChIKey of 4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate?
The InChIKey is UTNGVOCQIMUTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-15-6-5-7-16(2)22(15)11-13-29-17-8-9-18-19(14-17)21(26)23(20(18)25)10-3-4-12-30-24(27)28/h8-9,14-16H,3-7,10-13H2,1-2H3.
What are the key properties of 4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate?
4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate has a molecular weight of 419.48 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate is sourced from PubChem (CID 70471105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).