2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide

C14H18BrN3O2 — CID 100816479

IUPAC2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide
SMILESCCCCNC(=O)COc1nn(C)c2ccc(Br)cc12
InChIInChI=1S/C14H18BrN3O2/c1-3-4-7-16-13(19)9-20-14-11-8-10(15)5-6-12(11)18(2)17-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,19)
InChIKeyUADJRQINFYCIRG-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.63
Rot. Bonds6

About 2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide

2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide (PubChem CID 100816479) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide.

Molecular Properties

Compound Name2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide
PubChem CID100816479
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide
SMILESCCCCNC(=O)COc1nn(C)c2ccc(Br)cc12
InChIInChI=1S/C14H18BrN3O2/c1-3-4-7-16-13(19)9-20-14-11-8-10(15)5-6-12(11)18(2)17-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,19)
InChIKeyUADJRQINFYCIRG-UHFFFAOYSA-N
XLogP2.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-1-methylindazol-3-yl)oxy-N-prop-2-enylacetamide
CID 100829453
4-(5-bromo-1-methylindazol-3-yl)oxy-N-(2-methoxyethyl)butanamide
CID 100820914
[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
2-(4-bromo-2-cyanophenoxy)-N-butylacetamide
CID 80602356
methyl 2-(5-bromo-1-methylindazol-3-yl)acetate
CID 129278070
2-(2-acetyl-6-amino-4-bromophenoxy)-N-butylacetamide
CID 116541403
[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
CID 8808804
2-(2-bromophenoxy)-N-butylacetamide
CID 55029150
2-(4-bromo-2-methylphenoxy)-N-[3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]propyl]acetamide
CID 4981184
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide
CID 107741383
2-(4-bromo-3-fluorophenoxy)-N-butylacetamide
CID 63998462
N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742106

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide?
The IUPAC name of 2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide (CID 100816479) is 2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide.
What is the SMILES notation for 2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide?
The canonical SMILES for 2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide is CCCCNC(=O)COc1nn(C)c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide?
The InChIKey is UADJRQINFYCIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-3-4-7-16-13(19)9-20-14-11-8-10(15)5-6-12(11)18(2)17-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,19).
What are the key properties of 2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide?
2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide has a molecular weight of 340.22 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide is sourced from PubChem (CID 100816479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).