2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride

C16H24BrClN2O4 — CID 2964128

IUPAC2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCC2CCCO2)cc(Br)c1OCC(N)=O.Cl
InChIInChI=1S/C16H23BrN2O4.ClH/c1-2-21-14-7-11(8-19-9-12-4-3-5-22-12)6-13(17)16(14)23-10-15(18)20;/h6-7,12,19H,2-5,8-10H2,1H3,(H2,18,20);1H
InChIKeyZXYPYRPQJHLIDH-UHFFFAOYSA-N
MW423.74 g/mol
LogP2.40
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride

2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride (PubChem CID 2964128) has the molecular formula C16H24BrClN2O4 and a molecular weight of 423.74 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
PubChem CID2964128
Molecular FormulaC16H24BrClN2O4
Molecular Weight423.74 g/mol
Exact Mass422.06
IUPAC Name2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCC2CCCO2)cc(Br)c1OCC(N)=O.Cl
InChIInChI=1S/C16H23BrN2O4.ClH/c1-2-21-14-7-11(8-19-9-12-4-3-5-22-12)6-13(17)16(14)23-10-15(18)20;/h6-7,12,19H,2-5,8-10H2,1H3,(H2,18,20);1H
InChIKeyZXYPYRPQJHLIDH-UHFFFAOYSA-N
XLogP2.40
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.74
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride (CID 2964128) is 2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride is CCOc1cc(CNCC2CCCO2)cc(Br)c1OCC(N)=O.Cl.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is ZXYPYRPQJHLIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4.ClH/c1-2-21-14-7-11(8-19-9-12-4-3-5-22-12)6-13(17)16(14)23-10-15(18)20;/h6-7,12,19H,2-5,8-10H2,1H3,(H2,18,20);1H.
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 423.74 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 2964128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).