2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide

C15H22BrN7O3 — CID 1017340

IUPAC2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C15H22BrN7O3/c1-15(2,3)19-12(24)8-26-13-10(16)5-9(6-11(13)25-4)7-18-23-14(17)20-21-22-23/h5-6,18H,7-8H2,1-4H3,(H,19,24)(H2,17,20,22)
InChIKeyHMKAIQAIYDJQLS-UHFFFAOYSA-N
MW428.29 g/mol
LogP1.06
Rot. Bonds7

About 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide

2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 1017340) has the molecular formula C15H22BrN7O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID1017340
Molecular FormulaC15H22BrN7O3
Molecular Weight428.29 g/mol
Exact Mass427.10
IUPAC Name2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C15H22BrN7O3/c1-15(2,3)19-12(24)8-26-13-10(16)5-9(6-11(13)25-4)7-18-23-14(17)20-21-22-23/h5-6,18H,7-8H2,1-4H3,(H,19,24)(H2,17,20,22)
InChIKeyHMKAIQAIYDJQLS-UHFFFAOYSA-N
XLogP1.06
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide with MolForge

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Related Compounds

2-(4-{[(5-amino-1H-tetrazol-1-yl)amino]methyl}-2-methoxyphenoxy)-N-(tert-butyl)acetamide
CID 834094
N~1~-[4-(allyloxy)-3-bromo-5-ethoxybenzyl]-1H-tetrazole-1,5-diamine
CID 2301774
2-(4-{[(5-amino-1H-tetraazol-1-yl)amino]methyl}-2-ethoxyphenoxy)-N-(tert-butyl)acetamide
CID 1017334
2-(2-bromo-6-methoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)amino]methyl}phenoxy)-N-(tert-butyl)acetamide
CID 1017343
2-{2-bromo-6-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}-N-cyclohexylacetamide
CID 1017573
N~1~-[4-(allyloxy)-3-bromo-5-methoxybenzyl]-1H-tetrazole-1,5-diamine
CID 2219086
2-{2-bromo-6-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}-N-(tert-butyl)acetamide
CID 1017325
2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide
CID 1017575
N~1~-{3-bromo-4-[(4-fluorobenzyl)oxy]-5-methoxybenzyl}-1H-tetrazole-1,5-diamine
CID 4727300
1-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 4727297
1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine
CID 4727302
1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 4727859

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide (CID 1017340) is 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide is COc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is HMKAIQAIYDJQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN7O3/c1-15(2,3)19-12(24)8-26-13-10(16)5-9(6-11(13)25-4)7-18-23-14(17)20-21-22-23/h5-6,18H,7-8H2,1-4H3,(H,19,24)(H2,17,20,22).
What are the key properties of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide?
2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 428.29 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 1017340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).