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

C23H35N3O8 — CID 88621489

IUPAC[4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)C2CCC(O[N+](=O)[O-])CC2)c(C)c1C
InChIInChI=1S/C23H35N3O8/c1-14-11-21(15(2)16(3)22(14)33-17(4)27)32-13-19(28)12-24-9-10-25-23(29)18-5-7-20(8-6-18)34-26(30)31/h11,18-20,24,28H,5-10,12-13H2,1-4H3,(H,25,29)
InChIKeyMBYYMVGCBWWWFU-UHFFFAOYSA-N
MW481.55 g/mol
LogP1.75
Rot. Bonds12

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

[4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate (PubChem CID 88621489) has the molecular formula C23H35N3O8 and a molecular weight of 481.55 g/mol. Its IUPAC name is [4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
PubChem CID88621489
Molecular FormulaC23H35N3O8
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Name[4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)C2CCC(O[N+](=O)[O-])CC2)c(C)c1C
InChIInChI=1S/C23H35N3O8/c1-14-11-21(15(2)16(3)22(14)33-17(4)27)32-13-19(28)12-24-9-10-25-23(29)18-5-7-20(8-6-18)34-26(30)31/h11,18-20,24,28H,5-10,12-13H2,1-4H3,(H,25,29)
InChIKeyMBYYMVGCBWWWFU-UHFFFAOYSA-N
XLogP1.75
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.75
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-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate (CID 88621489) is [4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)C2CCC(O[N+](=O)[O-])CC2)c(C)c1C.
What is the InChIKey of [4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The InChIKey is MBYYMVGCBWWWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O8/c1-14-11-21(15(2)16(3)22(14)33-17(4)27)32-13-19(28)12-24-9-10-25-23(29)18-5-7-20(8-6-18)34-26(30)31/h11,18-20,24,28H,5-10,12-13H2,1-4H3,(H,25,29).
What are the key properties of [4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
[4-[2-hydroxy-3-[2-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate has a molecular weight of 481.55 g/mol, XLogP of 1.75, 12 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-[(4-nitrooxycyclohexanecarbonyl)amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 88621489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).