2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide

C40H64N2O4 — CID 17233420

IUPAC2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NCCCCCCCCNC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C40H64N2O4/c1-37(2,3)29-19-21-33(31(25-29)39(7,8)9)45-27-35(43)41-23-17-15-13-14-16-18-24-42-36(44)28-46-34-22-20-30(38(4,5)6)26-32(34)40(10,11)12/h19-22,25-26H,13-18,23-24,27-28H2,1-12H3,(H,41,43)(H,42,44)
InChIKeyAZWGEUNSAIUHFR-UHFFFAOYSA-N
MW636.96 g/mol
LogP8.91
Rot. Bonds15

About 2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide

2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide (PubChem CID 17233420) has the molecular formula C40H64N2O4 and a molecular weight of 636.96 g/mol. Its IUPAC name is 2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide.

Molecular Properties

Compound Name2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
PubChem CID17233420
Molecular FormulaC40H64N2O4
Molecular Weight636.96 g/mol
Exact Mass636.49
IUPAC Name2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NCCCCCCCCNC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C40H64N2O4/c1-37(2,3)29-19-21-33(31(25-29)39(7,8)9)45-27-35(43)41-23-17-15-13-14-16-18-24-42-36(44)28-46-34-22-20-30(38(4,5)6)26-32(34)40(10,11)12/h19-22,25-26H,13-18,23-24,27-28H2,1-12H3,(H,41,43)(H,42,44)
InChIKeyAZWGEUNSAIUHFR-UHFFFAOYSA-N
XLogP8.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-ditert-butylphenoxy)-N-(3-hydroxypropyl)acetamide
CID 78821540
2-(4-tert-butyl-2-methylphenoxy)-N-[2-[[2-(4-tert-butyl-2-methylphenoxy)acetyl]amino]ethyl]acetamide
CID 5014874
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
N'-[2-(2,4-ditert-butylphenoxy)acetyl]hexanehydrazide
CID 17356816
6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid
CID 53263967
2-(4-tert-butyl-2-methylphenoxy)-N-(2-hydroxyethyl)acetamide
CID 43416535
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
2-(2,4-ditert-butylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 17356490
N-butyl-2-(2-tert-butylphenoxy)acetamide
CID 7676560
3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
CID 9157836
2-(2,4-ditert-butylphenoxy)-N-[2-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 17357144
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2,4-ditert-butylphenoxy)acetohydrazide
CID 17356768

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide?
The IUPAC name of 2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide (CID 17233420) is 2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide.
What is the SMILES notation for 2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide?
The canonical SMILES for 2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide is CC(C)(C)c1ccc(OCC(=O)NCCCCCCCCNC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide?
The InChIKey is AZWGEUNSAIUHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O4/c1-37(2,3)29-19-21-33(31(25-29)39(7,8)9)45-27-35(43)41-23-17-15-13-14-16-18-24-42-36(44)28-46-34-22-20-30(38(4,5)6)26-32(34)40(10,11)12/h19-22,25-26H,13-18,23-24,27-28H2,1-12H3,(H,41,43)(H,42,44).
What are the key properties of 2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide?
2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide has a molecular weight of 636.96 g/mol, XLogP of 8.91, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide is sourced from PubChem (CID 17233420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).