[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate

C21H34N2O9 — CID 89372559

IUPAC[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate
SMILESCC(C)OCCOCc1ccc(OCC(O)CN(C(=O)COCO[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C21H34N2O9/c1-16(2)22(21(25)14-29-15-32-23(26)27)11-19(24)13-31-20-7-5-18(6-8-20)12-28-9-10-30-17(3)4/h5-8,16-17,19,24H,9-15H2,1-4H3
InChIKeyKWQADPGPHYPHCA-UHFFFAOYSA-N
MW458.51 g/mol
LogP1.79
Rot. Bonds17

About [2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate

[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate (PubChem CID 89372559) has the molecular formula C21H34N2O9 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate.

Molecular Properties

Compound Name[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate
PubChem CID89372559
Molecular FormulaC21H34N2O9
Molecular Weight458.51 g/mol
Exact Mass458.23
IUPAC Name[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate
SMILESCC(C)OCCOCc1ccc(OCC(O)CN(C(=O)COCO[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C21H34N2O9/c1-16(2)22(21(25)14-29-15-32-23(26)27)11-19(24)13-31-20-7-5-18(6-8-20)12-28-9-10-30-17(3)4/h5-8,16-17,19,24H,9-15H2,1-4H3
InChIKeyKWQADPGPHYPHCA-UHFFFAOYSA-N
XLogP1.79
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate
CID 11202917
2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
CID 89013807
N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
CID 23471070
methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate
CID 11282169
[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
CID 36688099
methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 89013724
[1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate
CID 11374864
methyl 3-[4-[3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 89013739
(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
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-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate?
The IUPAC name of [2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate (CID 89372559) is [2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate.
What is the SMILES notation for [2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate?
The canonical SMILES for [2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate is CC(C)OCCOCc1ccc(OCC(O)CN(C(=O)COCO[N+](=O)[O-])C(C)C)cc1.
What is the InChIKey of [2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate?
The InChIKey is KWQADPGPHYPHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O9/c1-16(2)22(21(25)14-29-15-32-23(26)27)11-19(24)13-31-20-7-5-18(6-8-20)12-28-9-10-30-17(3)4/h5-8,16-17,19,24H,9-15H2,1-4H3.
What are the key properties of [2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate?
[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate has a molecular weight of 458.51 g/mol, XLogP of 1.79, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate is sourced from PubChem (CID 89372559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).