[4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate

C21H33N3O8 — CID 19853003

IUPAC[4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)CCCCO[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C21H33N3O8/c1-14-11-19(15(2)16(3)21(14)32-17(4)25)30-13-18(26)12-22-8-9-23-20(27)7-5-6-10-31-24(28)29/h11,18,22,26H,5-10,12-13H2,1-4H3,(H,23,27)
InChIKeyATNOTPINCWQMCU-UHFFFAOYSA-N
MW455.51 g/mol
LogP1.36
Rot. Bonds15

About [4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate

[4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate (PubChem CID 19853003) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is [4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
PubChem CID19853003
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name[4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)CCCCO[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C21H33N3O8/c1-14-11-19(15(2)16(3)21(14)32-17(4)25)30-13-18(26)12-22-8-9-23-20(27)7-5-6-10-31-24(28)29/h11,18,22,26H,5-10,12-13H2,1-4H3,(H,23,27)
InChIKeyATNOTPINCWQMCU-UHFFFAOYSA-N
XLogP1.36
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate (CID 19853003) is [4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)CCCCO[N+](=O)[O-])c(C)c1C.
What is the InChIKey of [4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The InChIKey is ATNOTPINCWQMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O8/c1-14-11-19(15(2)16(3)21(14)32-17(4)25)30-13-18(26)12-22-8-9-23-20(27)7-5-6-10-31-24(28)29/h11,18,22,26H,5-10,12-13H2,1-4H3,(H,23,27).
What are the key properties of [4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
[4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate has a molecular weight of 455.51 g/mol, XLogP of 1.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-[2-(5-nitrooxypentanoylamino)ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 19853003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).