2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide

C23H36NO5+ — CID 91200922

IUPAC2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide
SMILESC[CH+]c1cc(OCC(=O)NCC(C)(CC)OCCOC(C)(C)C)ccc1C(C)=O
InChIInChI=1S/C23H35NO5/c1-8-18-14-19(10-11-20(18)17(3)25)27-15-21(26)24-16-23(7,9-2)29-13-12-28-22(4,5)6/h8,10-11,14H,9,12-13,15-16H2,1-7H3/p+1
InChIKeyTVCCZUKGWBVTIQ-UHFFFAOYSA-O
MW406.54 g/mol
LogP3.96
Rot. Bonds12

About 2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide

2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide (PubChem CID 91200922) has the molecular formula C23H36NO5+ and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide
PubChem CID91200922
Molecular FormulaC23H36NO5+
Molecular Weight406.54 g/mol
Exact Mass406.26
IUPAC Name2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide
SMILESC[CH+]c1cc(OCC(=O)NCC(C)(CC)OCCOC(C)(C)C)ccc1C(C)=O
InChIInChI=1S/C23H35NO5/c1-8-18-14-19(10-11-20(18)17(3)25)27-15-21(26)24-16-23(7,9-2)29-13-12-28-22(4,5)6/h8,10-11,14H,9,12-13,15-16H2,1-7H3/p+1
InChIKeyTVCCZUKGWBVTIQ-UHFFFAOYSA-O
XLogP3.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyl-3-aminophenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide
CID 91128464
2-(4-acetyl-3-aminophenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]acetamide
CID 89083044
2-(4-acetyl-3-aminophenoxy)-N-[4-(1-methoxy-3-methylpentan-3-yl)oxy-2-methylbutan-2-yl]acetamide
CID 89083104
N-(2-amino-2-ethylbutyl)-2-naphthalen-2-yloxyacetamide
CID 119639639
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687479
N-(2-hydroxy-2,3-dimethylbutyl)-2-naphthalen-2-yloxyacetamide
CID 111483554
2-(4-aminophenoxy)-N-(2,2-dimethylpropyl)acetamide
CID 61168038
2-(3-aminophenoxy)-N-(2,2-dimethylbutyl)acetamide
CID 103459940
2-(2-acetyl-5-methylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60701199
N-(2-hydroxy-2-methylbutyl)-2-phenoxyacetamide
CID 65114465
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-ethoxyphenoxy)acetamide
CID 134008150
N-(2-amino-2-ethylbutyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 119640750

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide?
The IUPAC name of 2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide (CID 91200922) is 2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide.
What is the SMILES notation for 2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide?
The canonical SMILES for 2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide is C[CH+]c1cc(OCC(=O)NCC(C)(CC)OCCOC(C)(C)C)ccc1C(C)=O.
What is the InChIKey of 2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide?
The InChIKey is TVCCZUKGWBVTIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H35NO5/c1-8-18-14-19(10-11-20(18)17(3)25)27-15-21(26)24-16-23(7,9-2)29-13-12-28-22(4,5)6/h8,10-11,14H,9,12-13,15-16H2,1-7H3/p+1.
What are the key properties of 2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide?
2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide has a molecular weight of 406.54 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3-ethylphenoxy)-N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butyl]acetamide is sourced from PubChem (CID 91200922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).