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

C14H21N7O2 — CID 654110

IUPAC2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1
InChIInChI=1S/C14H21N7O2/c1-14(2,3)17-12(22)9-23-11-6-4-10(5-7-11)8-16-21-13(15)18-19-20-21/h4-7,16H,8-9H2,1-3H3,(H,17,22)(H2,15,18,20)
InChIKeyWLVGQXFRJBBXBO-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.29
Rot. Bonds6

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

2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 654110) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
PubChem CID654110
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1
InChIInChI=1S/C14H21N7O2/c1-14(2,3)17-12(22)9-23-11-6-4-10(5-7-11)8-16-21-13(15)18-19-20-21/h4-7,16H,8-9H2,1-3H3,(H,17,22)(H2,15,18,20)
InChIKeyWLVGQXFRJBBXBO-UHFFFAOYSA-N
XLogP0.29
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethylphenoxy)-N-(2-propyl-2H-tetrazol-5-yl)acetamide
CID 893388
N-tert-butyl-2-{4-[(1H-1,2,4-triazol-3-ylamino)methyl]phenoxy}acetamide
CID 962363
2-(4-{[(5-amino-1H-tetrazol-1-yl)amino]methyl}-2-methoxyphenoxy)-N-(tert-butyl)acetamide
CID 834094
1-N-[(4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
CID 2214872
N~1~-(4-ethoxybenzyl)-1H-tetraazole-1,5-diamine
CID 833772
N-tert-butyl-2-[2-ethoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]acetamide
CID 964347
2-(4-{[(5-amino-1H-tetraazol-1-yl)amino]methyl}-2-ethoxyphenoxy)-N-(tert-butyl)acetamide
CID 1017334
2-(4-methylphenoxy)-N-(2-propyl-2H-tetrazol-5-yl)acetamide
CID 894047
N-(2-ethyltetrazol-5-yl)-2-(4-methylphenoxy)acetamide
CID 953022
2-(4-ethylphenoxy)-N-(2-ethyltetrazol-5-yl)acetamide
CID 3157292
N-(2-butyltetrazol-5-yl)-2-(4-ethylphenoxy)acetamide
CID 4264662
N-tert-butyl-2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]acetamide
CID 157754429

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide (CID 654110) is 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide is CC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1.
What is the InChIKey of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is WLVGQXFRJBBXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-14(2,3)17-12(22)9-23-11-6-4-10(5-7-11)8-16-21-13(15)18-19-20-21/h4-7,16H,8-9H2,1-3H3,(H,17,22)(H2,15,18,20).
What are the key properties of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 319.37 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 654110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).