2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide

C21H40N2O4 — CID 170405058

IUPAC2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide
SMILESC=C(C)CCC(NC(=O)COCCOCCNC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C21H40N2O4/c1-16(2)9-10-17(19(25)20(3,4)5)23-18(24)15-27-14-13-26-12-11-22-21(6,7)8/h17,22H,1,9-15H2,2-8H3,(H,23,24)
InChIKeyCXQAFMZULMFWFP-UHFFFAOYSA-N
MW384.56 g/mol
LogP2.86
Rot. Bonds13

About 2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide

2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide (PubChem CID 170405058) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide
PubChem CID170405058
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Name2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide
SMILESC=C(C)CCC(NC(=O)COCCOCCNC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C21H40N2O4/c1-16(2)9-10-17(19(25)20(3,4)5)23-18(24)15-27-14-13-26-12-11-22-21(6,7)8/h17,22H,1,9-15H2,2-8H3,(H,23,24)
InChIKeyCXQAFMZULMFWFP-UHFFFAOYSA-N
XLogP2.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(tert-butylamino)-N-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-5-oxoheptanamide;2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,8,8-tetramethyl-7-methylidene-3-oxononan-4-yl)acetamide;4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 164974264
4-(tert-butylamino)-N-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-5-oxoheptanamide;2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,8,8-tetramethyl-3-methylidene-7-oxononan-4-yl)acetamide;4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 165036749
1-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 166662752
4-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 177194352
N-(2,6-dioxoheptan-3-yl)-2-[2-[2-(iodoamino)ethoxy]ethoxy]acetamide
CID 166964565
1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one
CID 138460886
1-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 59078266
4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide
CID 166964505
N-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanamide
CID 156551208
18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid
CID 167493444
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 157213065
N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide
CID 171419319

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide?
The IUPAC name of 2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide (CID 170405058) is 2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide.
What is the SMILES notation for 2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide?
The canonical SMILES for 2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide is C=C(C)CCC(NC(=O)COCCOCCNC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide?
The InChIKey is CXQAFMZULMFWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O4/c1-16(2)9-10-17(19(25)20(3,4)5)23-18(24)15-27-14-13-26-12-11-22-21(6,7)8/h17,22H,1,9-15H2,2-8H3,(H,23,24).
What are the key properties of 2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide?
2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide has a molecular weight of 384.56 g/mol, XLogP of 2.86, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide is sourced from PubChem (CID 170405058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).