2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C22H27BrN6O3S — CID 66534042

IUPAC2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNCCSc2nnnn2C)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H27BrN6O3S/c1-4-31-19-11-16(13-24-9-10-33-22-26-27-28-29(22)3)18(23)12-20(19)32-14-21(30)25-17-7-5-15(2)6-8-17/h5-8,11-12,24H,4,9-10,13-14H2,1-3H3,(H,25,30)
InChIKeyRJHGUSJTVCMCFY-UHFFFAOYSA-N
MW535.47 g/mol
LogP3.58
Rot. Bonds12

About 2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66534042) has the molecular formula C22H27BrN6O3S and a molecular weight of 535.47 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66534042
Molecular FormulaC22H27BrN6O3S
Molecular Weight535.47 g/mol
Exact Mass534.10
IUPAC Name2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNCCSc2nnnn2C)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H27BrN6O3S/c1-4-31-19-11-16(13-24-9-10-33-22-26-27-28-29(22)3)18(23)12-20(19)32-14-21(30)25-17-7-5-15(2)6-8-17/h5-8,11-12,24H,4,9-10,13-14H2,1-3H3,(H,25,30)
InChIKeyRJHGUSJTVCMCFY-UHFFFAOYSA-N
XLogP3.58
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66541135
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538401
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66532694
2-[5-bromo-4-(ethylaminomethyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535177
N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4718789
N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718433
N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293182
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538727
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17054987
2-[5-bromo-4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541523
5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66541311
N-(3,4-diethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021977

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66534042) is 2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNCCSc2nnnn2C)c(Br)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is RJHGUSJTVCMCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O3S/c1-4-31-19-11-16(13-24-9-10-33-22-26-27-28-29(22)3)18(23)12-20(19)32-14-21(30)25-17-7-5-15(2)6-8-17/h5-8,11-12,24H,4,9-10,13-14H2,1-3H3,(H,25,30).
What are the key properties of 2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 535.47 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66534042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).