2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide

C17H24BrN5O3 — CID 1017325

IUPAC2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24BrN5O3/c1-5-25-14-7-12(8-21-23-10-19-20-11-23)6-13(18)16(14)26-9-15(24)22-17(2,3)4/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,22,24)
InChIKeyIXWQPMISFCBYTP-UHFFFAOYSA-N
MW426.32 g/mol
LogP2.48
Rot. Bonds8

About 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide

2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 1017325) has the molecular formula C17H24BrN5O3 and a molecular weight of 426.32 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide
PubChem CID1017325
Molecular FormulaC17H24BrN5O3
Molecular Weight426.32 g/mol
Exact Mass425.11
IUPAC Name2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24BrN5O3/c1-5-25-14-7-12(8-21-23-10-19-20-11-23)6-13(18)16(14)26-9-15(24)22-17(2,3)4/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,22,24)
InChIKeyIXWQPMISFCBYTP-UHFFFAOYSA-N
XLogP2.48
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-2-{2-methoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide
CID 979530
N-cyclohexyl-2-{2-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide
CID 1017572
N-tert-butyl-2-[2-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
CID 834091
N-tert-Butyl-2-[2-methoxy-4-([1,2,4]triazol-4-ylaminomethyl)-phenoxy]-acetamide
CID 834090
2-(4-{[(5-amino-1H-tetrazol-1-yl)amino]methyl}-2-bromo-6-methoxyphenoxy)-N-(tert-butyl)acetamide
CID 1017340
N-(3-bromo-4-ethoxy-5-methoxybenzyl)-1H-1,2,4-triazol-3-amine
CID 935333
2-{2-bromo-6-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}-N-cyclohexylacetamide
CID 1017573
N-tert-butyl-2-{2-ethoxy-4-[(1H-1,2,4-triazol-3-ylamino)methyl]phenoxy}acetamide
CID 2200299
N-(tert-butyl)-2-{[4-({4-[2-(tert-butylamino)-2-oxoethoxy]-3-ethoxybenzyl}amino)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2951487
2-{2-methoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide
CID 964789
2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide
CID 1017575
N-{3-bromo-4-[(4-fluorobenzyl)oxy]-5-methoxybenzyl}-4H-1,2,4-triazol-4-amine
CID 4727299

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide (CID 1017325) is 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide is CCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is IXWQPMISFCBYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O3/c1-5-25-14-7-12(8-21-23-10-19-20-11-23)6-13(18)16(14)26-9-15(24)22-17(2,3)4/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,22,24).
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 426.32 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 1017325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).