[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate

C19H32N2O8 — CID 89013729

IUPAC[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate
SMILESCOCCc1ccc(OCC(CNC(C)C)OC(=O)COCCON(O)O)cc1
InChIInChI=1S/C19H32N2O8/c1-15(2)20-12-18(29-19(22)14-26-10-11-28-21(23)24)13-27-17-6-4-16(5-7-17)8-9-25-3/h4-7,15,18,20,23-24H,8-14H2,1-3H3
InChIKeyMDNBJFIAPLXGLX-UHFFFAOYSA-N
MW416.47 g/mol
LogP1.19
Rot. Bonds16

About [1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate

[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate (PubChem CID 89013729) has the molecular formula C19H32N2O8 and a molecular weight of 416.47 g/mol. Its IUPAC name is [1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate.

Molecular Properties

Compound Name[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate
PubChem CID89013729
Molecular FormulaC19H32N2O8
Molecular Weight416.47 g/mol
Exact Mass416.22
IUPAC Name[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate
SMILESCOCCc1ccc(OCC(CNC(C)C)OC(=O)COCCON(O)O)cc1
InChIInChI=1S/C19H32N2O8/c1-15(2)20-12-18(29-19(22)14-26-10-11-28-21(23)24)13-27-17-6-4-16(5-7-17)8-9-25-3/h4-7,15,18,20,23-24H,8-14H2,1-3H3
InChIKeyMDNBJFIAPLXGLX-UHFFFAOYSA-N
XLogP1.19
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.19
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

2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 70045976
[1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate
CID 11374864
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
CID 22295643
methyl 3-[4-[3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 89013739
3-[4-(2-methoxyethyl)phenoxy]-2-methylpropanoic acid
CID 43538057
N-[2-[4-(2-methoxyethyl)phenoxy]ethyl]propan-2-amine
CID 14694037
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine
CID 161341439

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate?
The IUPAC name of [1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate (CID 89013729) is [1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate.
What is the SMILES notation for [1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate?
The canonical SMILES for [1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate is COCCc1ccc(OCC(CNC(C)C)OC(=O)COCCON(O)O)cc1.
What is the InChIKey of [1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate?
The InChIKey is MDNBJFIAPLXGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O8/c1-15(2)20-12-18(29-19(22)14-26-10-11-28-21(23)24)13-27-17-6-4-16(5-7-17)8-9-25-3/h4-7,15,18,20,23-24H,8-14H2,1-3H3.
What are the key properties of [1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate?
[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate has a molecular weight of 416.47 g/mol, XLogP of 1.19, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate is sourced from PubChem (CID 89013729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).