1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate

C34H60N2O9 — CID 121329866

IUPAC1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCOCCON)cc1C
InChIInChI=1S/C34H60N2O9/c1-5-6-7-8-9-10-11-12-13-16-34(38)45-29(3)30-27-31(39-4)32(26-28(30)2)43-18-14-15-33(37)36-17-19-40-20-21-41-22-23-42-24-25-44-35/h26-27,29H,5-25,35H2,1-4H3,(H,36,37)
InChIKeyBLOATJXLHKKDSF-UHFFFAOYSA-N
MW640.86 g/mol
LogP5.74
Rot. Bonds30

About 1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate

1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate (PubChem CID 121329866) has the molecular formula C34H60N2O9 and a molecular weight of 640.86 g/mol. Its IUPAC name is 1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate.

Molecular Properties

Compound Name1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate
PubChem CID121329866
Molecular FormulaC34H60N2O9
Molecular Weight640.86 g/mol
Exact Mass640.43
IUPAC Name1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCOCCON)cc1C
InChIInChI=1S/C34H60N2O9/c1-5-6-7-8-9-10-11-12-13-16-34(38)45-29(3)30-27-31(39-4)32(26-28(30)2)43-18-14-15-33(37)36-17-19-40-20-21-41-22-23-42-24-25-44-35/h26-27,29H,5-25,35H2,1-4H3,(H,36,37)
InChIKeyBLOATJXLHKKDSF-UHFFFAOYSA-N
XLogP5.74
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 55.74
H-Bond Donors ≤ 52
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

1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
N-[2-(2-aminooxyethoxy)ethyl]octadecanamide
CID 87339139
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
N-[2-(2-methoxyphenoxy)ethyl]octadecanamide
CID 5113156
N-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethyl]tetradecanamide
CID 156529774
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]heptanamide
CID 170040570
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]hexadecanamide
CID 102228656
N-(3-aminooxypropyl)hexadecanamide
CID 88573336
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]decanamide
CID 129058822
N-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethyl]icosanamide
CID 171841567

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate?
The IUPAC name of 1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate (CID 121329866) is 1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate.
What is the SMILES notation for 1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate?
The canonical SMILES for 1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate is CCCCCCCCCCCC(=O)OC(C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCOCCON)cc1C.
What is the InChIKey of 1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate?
The InChIKey is BLOATJXLHKKDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O9/c1-5-6-7-8-9-10-11-12-13-16-34(38)45-29(3)30-27-31(39-4)32(26-28(30)2)43-18-14-15-33(37)36-17-19-40-20-21-41-22-23-42-24-25-44-35/h26-27,29H,5-25,35H2,1-4H3,(H,36,37).
What are the key properties of 1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate?
1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate has a molecular weight of 640.86 g/mol, XLogP of 5.74, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-methylphenyl]ethyl dodecanoate is sourced from PubChem (CID 121329866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).