[4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate

C21H33N3O8 — CID 19853020

IUPAC[4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)C(C)CCO[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C21H33N3O8/c1-13(6-9-31-24(28)29)21(27)23-8-7-22-11-18(26)12-30-19-10-14(2)20(32-17(5)25)16(4)15(19)3/h10,13,18,22,26H,6-9,11-12H2,1-5H3,(H,23,27)
InChIKeyOMLCFOPEABFXMY-UHFFFAOYSA-N
MW455.51 g/mol
LogP1.22
Rot. Bonds14

About [4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate

[4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate (PubChem CID 19853020) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is [4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
PubChem CID19853020
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name[4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)C(C)CCO[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C21H33N3O8/c1-13(6-9-31-24(28)29)21(27)23-8-7-22-11-18(26)12-30-19-10-14(2)20(32-17(5)25)16(4)15(19)3/h10,13,18,22,26H,6-9,11-12H2,1-5H3,(H,23,27)
InChIKeyOMLCFOPEABFXMY-UHFFFAOYSA-N
XLogP1.22
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.22
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-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate (CID 19853020) is [4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)C(C)CCO[N+](=O)[O-])c(C)c1C.
What is the InChIKey of [4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The InChIKey is OMLCFOPEABFXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O8/c1-13(6-9-31-24(28)29)21(27)23-8-7-22-11-18(26)12-30-19-10-14(2)20(32-17(5)25)16(4)15(19)3/h10,13,18,22,26H,6-9,11-12H2,1-5H3,(H,23,27).
What are the key properties of [4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
[4-[2-hydroxy-3-[2-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate has a molecular weight of 455.51 g/mol, XLogP of 1.22, 14 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-[(2-methyl-4-nitrooxybutanoyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 19853020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).