2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one

C22H33N3O4 — CID 178080693

IUPAC2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one
SMILESCC(C)CCOCCOCCn1cc(COc2cccc(C(=O)C(C)C)c2)nn1
InChIInChI=1S/C22H33N3O4/c1-17(2)8-10-27-12-13-28-11-9-25-15-20(23-24-25)16-29-21-7-5-6-19(14-21)22(26)18(3)4/h5-7,14-15,17-18H,8-13,16H2,1-4H3
InChIKeyDRVHPAROICDTDG-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.78
Rot. Bonds14

About 2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one

2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one (PubChem CID 178080693) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one
PubChem CID178080693
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one
SMILESCC(C)CCOCCOCCn1cc(COc2cccc(C(=O)C(C)C)c2)nn1
InChIInChI=1S/C22H33N3O4/c1-17(2)8-10-27-12-13-28-11-9-25-15-20(23-24-25)16-29-21-7-5-6-19(14-21)22(26)18(3)4/h5-7,14-15,17-18H,8-13,16H2,1-4H3
InChIKeyDRVHPAROICDTDG-UHFFFAOYSA-N
XLogP3.78
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-4-(2-propan-2-yloxyethoxymethyl)triazole
CID 171725793
4-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]triazole
CID 62400452
1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione
CID 138630631
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009
1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
CID 171574479
1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole
CID 176586840
2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one
CID 165086970
3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 163922208
N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide
CID 178093626
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-(propan-2-yloxymethyl)triazole
CID 144977277
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
[1-[2-(2-phenoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 62455620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one (CID 178080693) is 2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one is CC(C)CCOCCOCCn1cc(COc2cccc(C(=O)C(C)C)c2)nn1.
What is the InChIKey of 2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one?
The InChIKey is DRVHPAROICDTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-17(2)8-10-27-12-13-28-11-9-25-15-20(23-24-25)16-29-21-7-5-6-19(14-21)22(26)18(3)4/h5-7,14-15,17-18H,8-13,16H2,1-4H3.
What are the key properties of 2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one?
2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one has a molecular weight of 403.52 g/mol, XLogP of 3.78, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one is sourced from PubChem (CID 178080693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).