2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride

C20H24BrClN6O3S — CID 17333267

IUPAC2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC(N)=O.Cl
InChIInChI=1S/C20H23BrN6O3S.ClH/c1-2-29-17-11-14(10-16(21)19(17)30-13-18(22)28)12-23-8-9-31-20-24-25-26-27(20)15-6-4-3-5-7-15;/h3-7,10-11,23H,2,8-9,12-13H2,1H3,(H2,22,28);1H
InChIKeyGOJLZXYFGWTUFY-UHFFFAOYSA-N
MW543.88 g/mol
LogP2.99
Rot. Bonds12

About 2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride

2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride (PubChem CID 17333267) has the molecular formula C20H24BrClN6O3S and a molecular weight of 543.88 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
PubChem CID17333267
Molecular FormulaC20H24BrClN6O3S
Molecular Weight543.88 g/mol
Exact Mass542.05
IUPAC Name2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC(N)=O.Cl
InChIInChI=1S/C20H23BrN6O3S.ClH/c1-2-29-17-11-14(10-16(21)19(17)30-13-18(22)28)12-23-8-9-31-20-24-25-26-27(20)15-6-4-3-5-7-15;/h3-7,10-11,23H,2,8-9,12-13H2,1H3,(H2,22,28);1H
InChIKeyGOJLZXYFGWTUFY-UHFFFAOYSA-N
XLogP2.99
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.88
LogP ≤ 52.99
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-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4724748
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724727
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333263
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725109
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 29227321
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 11948812
N-tert-butyl-2-[2-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4721567
2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4718576
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17296090
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17285733

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride (CID 17333267) is 2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride is CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC(N)=O.Cl.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is GOJLZXYFGWTUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O3S.ClH/c1-2-29-17-11-14(10-16(21)19(17)30-13-18(22)28)12-23-8-9-31-20-24-25-26-27(20)15-6-4-3-5-7-15;/h3-7,10-11,23H,2,8-9,12-13H2,1H3,(H2,22,28);1H.
What are the key properties of 2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride?
2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 543.88 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 17333267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).