2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone

C34H44N2O5-2 — CID 54574421

IUPAC2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)c(C)c1.CC(=O)c1cc(C)cc(C)c1.CC(=O)c1cc(OCC[NH-])c(C)c(OCC[NH-])c1
InChIInChI=1S/C13H18N2O3.C11H14O.C10H12O/c1-9-12(17-5-3-14)7-11(10(2)16)8-13(9)18-6-4-15;1-7-5-11(10(4)12)6-8(2)9(7)3;1-7-4-8(2)6-10(5-7)9(3)11/h7-8,14-15H,3-6H2,1-2H3;5-6H,1-4H3;4-6H,1-3H3/q-2;;
InChIKeyZZODGSXXBVOBFG-UHFFFAOYSA-N
MW560.74 g/mol
LogP8.38
Rot. Bonds9

About 2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone

2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone (PubChem CID 54574421) has the molecular formula C34H44N2O5-2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone
PubChem CID54574421
Molecular FormulaC34H44N2O5-2
Molecular Weight560.74 g/mol
Exact Mass560.33
IUPAC Name2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)c(C)c1.CC(=O)c1cc(C)cc(C)c1.CC(=O)c1cc(OCC[NH-])c(C)c(OCC[NH-])c1
InChIInChI=1S/C13H18N2O3.C11H14O.C10H12O/c1-9-12(17-5-3-14)7-11(10(2)16)8-13(9)18-6-4-15;1-7-5-11(10(4)12)6-8(2)9(7)3;1-7-4-8(2)6-10(5-7)9(3)11/h7-8,14-15H,3-6H2,1-2H3;5-6H,1-4H3;4-6H,1-3H3/q-2;;
InChIKeyZZODGSXXBVOBFG-UHFFFAOYSA-N
XLogP8.38
TPSA117.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-[3-[2-[2-(2-azanidylethoxy)ethoxy]ethoxy]-2,5-dimethylphenoxy]ethoxy]ethoxy]ethylazanide;1,2,3,5-tetramethylbenzene
CID 159741840
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
1-(3-acetyl-5-methylphenyl)ethanone;ethane
CID 142103327
3-(2,3,5-trimethylphenoxy)propanehydrazide
CID 63575558
1-(3-amino-4,5-dimethylphenyl)ethanone
CID 86160424
4-(4-acetyl-2-methylphenoxy)-N-methylbutanamide
CID 113386950
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
1-(4-bromo-3-methoxy-5-methylphenyl)ethanone
CID 84801903
1-(4-amino-3-methoxy-5-methylphenyl)ethanone
CID 54447839
2-(methylamino)-4-(2,3,5-trimethylphenoxy)butanamide
CID 55143007
N-(1-amino-2-methylpropan-2-yl)-3-(2,3,5-trimethylphenoxy)propanamide
CID 119522177
ethyl 2-(methylamino)-4-(2,3,5-trimethylphenoxy)butanoate
CID 63039742

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone (CID 54574421) is 2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone is CC(=O)c1cc(C)c(C)c(C)c1.CC(=O)c1cc(C)cc(C)c1.CC(=O)c1cc(OCC[NH-])c(C)c(OCC[NH-])c1.
What is the InChIKey of 2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone?
The InChIKey is ZZODGSXXBVOBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C11H14O.C10H12O/c1-9-12(17-5-3-14)7-11(10(2)16)8-13(9)18-6-4-15;1-7-5-11(10(4)12)6-8(2)9(7)3;1-7-4-8(2)6-10(5-7)9(3)11/h7-8,14-15H,3-6H2,1-2H3;5-6H,1-4H3;4-6H,1-3H3/q-2;;.
What are the key properties of 2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone?
2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone has a molecular weight of 560.74 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-3-(2-azanidylethoxy)-2-methylphenoxy]ethylazanide;1-(3,5-dimethylphenyl)ethanone;1-(3,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 54574421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).