2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide

C22H38N2O9 — CID 89013807

IUPAC2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
SMILESCC(C)OCCOCc1ccc(OCC(O)CN(C(=O)COCCON(O)O)C(C)C)cc1
InChIInChI=1S/C22H38N2O9/c1-17(2)23(22(26)16-30-10-12-33-24(27)28)13-20(25)15-32-21-7-5-19(6-8-21)14-29-9-11-31-18(3)4/h5-8,17-18,20,25,27-28H,9-16H2,1-4H3
InChIKeyBEFPAUXYXXJRJT-UHFFFAOYSA-N
MW474.55 g/mol
LogP1.63
Rot. Bonds18

About 2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide

2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide (PubChem CID 89013807) has the molecular formula C22H38N2O9 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
PubChem CID89013807
Molecular FormulaC22H38N2O9
Molecular Weight474.55 g/mol
Exact Mass474.26
IUPAC Name2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
SMILESCC(C)OCCOCc1ccc(OCC(O)CN(C(=O)COCCON(O)O)C(C)C)cc1
InChIInChI=1S/C22H38N2O9/c1-17(2)23(22(26)16-30-10-12-33-24(27)28)13-20(25)15-32-21-7-5-19(6-8-21)14-29-9-11-31-18(3)4/h5-8,17-18,20,25,27-28H,9-16H2,1-4H3
InChIKeyBEFPAUXYXXJRJT-UHFFFAOYSA-N
XLogP1.63
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate
CID 89372559
N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
CID 23471070
methyl 3-[4-[3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 89013739
[4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate
CID 11202917
methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 89013724
[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
CID 36688099
methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate
CID 11282169
(2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol
CID 94005035
2-[4-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]phenyl]acetamide
CID 59432769
[1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate
CID 11374864
methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate
CID 71587371
1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide (CID 89013807) is 2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide is CC(C)OCCOCc1ccc(OCC(O)CN(C(=O)COCCON(O)O)C(C)C)cc1.
What is the InChIKey of 2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide?
The InChIKey is BEFPAUXYXXJRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O9/c1-17(2)23(22(26)16-30-10-12-33-24(27)28)13-20(25)15-32-21-7-5-19(6-8-21)14-29-9-11-31-18(3)4/h5-8,17-18,20,25,27-28H,9-16H2,1-4H3.
What are the key properties of 2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide?
2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide has a molecular weight of 474.55 g/mol, XLogP of 1.63, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 89013807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).