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

C21H25BrN6O3 — CID 66541135

IUPAC2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNc2nnnn2CC)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H25BrN6O3/c1-4-28-21(25-26-27-28)23-12-15-10-18(30-5-2)19(11-17(15)22)31-13-20(29)24-16-8-6-14(3)7-9-16/h6-11H,4-5,12-13H2,1-3H3,(H,24,29)(H,23,25,27)
InChIKeyWZUQTCUHVJONJB-UHFFFAOYSA-N
MW489.37 g/mol
LogP3.79
Rot. Bonds10

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

2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66541135) has the molecular formula C21H25BrN6O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66541135
Molecular FormulaC21H25BrN6O3
Molecular Weight489.37 g/mol
Exact Mass488.12
IUPAC Name2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNc2nnnn2CC)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H25BrN6O3/c1-4-28-21(25-26-27-28)23-12-15-10-18(30-5-2)19(11-17(15)22)31-13-20(29)24-16-8-6-14(3)7-9-16/h6-11H,4-5,12-13H2,1-3H3,(H,24,29)(H,23,25,27)
InChIKeyWZUQTCUHVJONJB-UHFFFAOYSA-N
XLogP3.79
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66534042
5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66541311
2-[5-bromo-4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541523
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538401
2-[5-bromo-4-(ethylaminomethyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535177
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 66542061
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
CID 66542108
2-[2-chloro-6-ethoxy-4-[[(1-prop-2-enyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539378
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 66543215
2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543096
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946
N-(4-acetamidophenyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 27648826

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66541135) is 2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNc2nnnn2CC)c(Br)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is WZUQTCUHVJONJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O3/c1-4-28-21(25-26-27-28)23-12-15-10-18(30-5-2)19(11-17(15)22)31-13-20(29)24-16-8-6-14(3)7-9-16/h6-11H,4-5,12-13H2,1-3H3,(H,24,29)(H,23,25,27).
What are the key properties of 2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 489.37 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66541135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).