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

C20H31N3O9 — CID 88621705

IUPAC[4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)COCCO[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C20H31N3O9/c1-13-9-18(14(2)15(3)20(13)32-16(4)24)30-11-17(25)10-21-5-6-22-19(26)12-29-7-8-31-23(27)28/h9,17,21,25H,5-8,10-12H2,1-4H3,(H,22,26)
InChIKeyFPKDZWLLIFXKNJ-UHFFFAOYSA-N
MW457.48 g/mol
LogP0.21
Rot. Bonds15

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

[4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate (PubChem CID 88621705) has the molecular formula C20H31N3O9 and a molecular weight of 457.48 g/mol. Its IUPAC name is [4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
PubChem CID88621705
Molecular FormulaC20H31N3O9
Molecular Weight457.48 g/mol
Exact Mass457.21
IUPAC Name[4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)COCCO[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C20H31N3O9/c1-13-9-18(14(2)15(3)20(13)32-16(4)24)30-11-17(25)10-21-5-6-22-19(26)12-29-7-8-31-23(27)28/h9,17,21,25H,5-8,10-12H2,1-4H3,(H,22,26)
InChIKeyFPKDZWLLIFXKNJ-UHFFFAOYSA-N
XLogP0.21
TPSA158.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Related Compounds

2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate
CID 19853047
[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate
CID 19853071
[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 154361050
[4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate
CID 88635536
[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 70380600
2-[2-(butylamino)-2-oxoethoxy]ethyl nitrate;ethane
CID 145161931
2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate
CID 19852932
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylurea
CID 83121216
N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide
CID 88621676
2-[acetyl-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]amino]oxyethyl nitrate
CID 19853034
(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide
CID 13030882

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate (CID 88621705) is [4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)cc(OCC(O)CNCCNC(=O)COCCO[N+](=O)[O-])c(C)c1C.
What is the InChIKey of [4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
The InChIKey is FPKDZWLLIFXKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O9/c1-13-9-18(14(2)15(3)20(13)32-16(4)24)30-11-17(25)10-21-5-6-22-19(26)12-29-7-8-31-23(27)28/h9,17,21,25H,5-8,10-12H2,1-4H3,(H,22,26).
What are the key properties of [4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate?
[4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate has a molecular weight of 457.48 g/mol, XLogP of 0.21, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 88621705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).