2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide

C15H21BrN6O3 — CID 66544445

IUPAC2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNc2nn[nH]n2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C15H21BrN6O3/c1-15(2,3)18-13(23)8-25-12-6-10(16)9(5-11(12)24-4)7-17-14-19-21-22-20-14/h5-6H,7-8H2,1-4H3,(H,18,23)(H2,17,19,20,21,22)
InChIKeyQMRXXOSJHBOLCM-UHFFFAOYSA-N
MW413.28 g/mol
LogP1.88
Rot. Bonds7

About 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide

2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 66544445) has the molecular formula C15H21BrN6O3 and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
PubChem CID66544445
Molecular FormulaC15H21BrN6O3
Molecular Weight413.28 g/mol
Exact Mass412.09
IUPAC Name2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNc2nn[nH]n2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C15H21BrN6O3/c1-15(2,3)18-13(23)8-25-12-6-10(16)9(5-11(12)24-4)7-17-14-19-21-22-20-14/h5-6H,7-8H2,1-4H3,(H,18,23)(H2,17,19,20,21,22)
InChIKeyQMRXXOSJHBOLCM-UHFFFAOYSA-N
XLogP1.88
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide with MolForge

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Related Compounds

N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 66543142
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534557
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534489
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66534981
2-[5-bromo-4-[(furan-2-ylmethylamino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66535022
2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534546
N-[(2,4,5-trimethoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 4726696
2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]-N-tert-butylacetamide
CID 66529249
N-tert-butyl-2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 66529720

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide (CID 66544445) is 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide is COc1cc(CNc2nn[nH]n2)c(Br)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is QMRXXOSJHBOLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6O3/c1-15(2,3)18-13(23)8-25-12-6-10(16)9(5-11(12)24-4)7-17-14-19-21-22-20-14/h5-6H,7-8H2,1-4H3,(H,18,23)(H2,17,19,20,21,22).
What are the key properties of 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide?
2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 413.28 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66544445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).