2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide

C14H19BrN6O3S — CID 4718576

IUPAC2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCC(N)=O
InChIInChI=1S/C14H19BrN6O3S/c1-21-14(18-19-20-21)25-4-3-17-7-9-5-10(15)13(11(6-9)23-2)24-8-12(16)22/h5-6,17H,3-4,7-8H2,1-2H3,(H2,16,22)
InChIKeyNYAFFOKTQAFVKJ-UHFFFAOYSA-N
MW431.32 g/mol
LogP0.73
Rot. Bonds10

About 2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide

2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide (PubChem CID 4718576) has the molecular formula C14H19BrN6O3S and a molecular weight of 431.32 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
PubChem CID4718576
Molecular FormulaC14H19BrN6O3S
Molecular Weight431.32 g/mol
Exact Mass430.04
IUPAC Name2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCC(N)=O
InChIInChI=1S/C14H19BrN6O3S/c1-21-14(18-19-20-21)25-4-3-17-7-9-5-10(15)13(11(6-9)23-2)24-8-12(16)22/h5-6,17H,3-4,7-8H2,1-2H3,(H2,16,22)
InChIKeyNYAFFOKTQAFVKJ-UHFFFAOYSA-N
XLogP0.73
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 50.73
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

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53351267
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17285733
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 17157921
2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17333267
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 11948812
2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide
CID 17053377
2-[2-bromo-6-methoxy-4-[(pentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17291007
2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17053376
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 29227321
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718796
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718683

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide (CID 4718576) is 2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide is COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCC(N)=O.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide?
The InChIKey is NYAFFOKTQAFVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O3S/c1-21-14(18-19-20-21)25-4-3-17-7-9-5-10(15)13(11(6-9)23-2)24-8-12(16)22/h5-6,17H,3-4,7-8H2,1-2H3,(H2,16,22).
What are the key properties of 2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide?
2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide has a molecular weight of 431.32 g/mol, XLogP of 0.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide is sourced from PubChem (CID 4718576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).