2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride

C17H21BrClN3O3 — CID 2974018

IUPAC2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCc2cccnc2)cc(Br)c1OCC(N)=O.Cl
InChIInChI=1S/C17H20BrN3O3.ClH/c1-2-23-15-7-13(6-14(18)17(15)24-11-16(19)22)10-21-9-12-4-3-5-20-8-12;/h3-8,21H,2,9-11H2,1H3,(H2,19,22);1H
InChIKeyNIHHZUIDOARDOP-UHFFFAOYSA-N
MW430.73 g/mol
LogP2.82
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride

2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride (PubChem CID 2974018) has the molecular formula C17H21BrClN3O3 and a molecular weight of 430.73 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
PubChem CID2974018
Molecular FormulaC17H21BrClN3O3
Molecular Weight430.73 g/mol
Exact Mass429.05
IUPAC Name2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCc2cccnc2)cc(Br)c1OCC(N)=O.Cl
InChIInChI=1S/C17H20BrN3O3.ClH/c1-2-23-15-7-13(6-14(18)17(15)24-11-16(19)22)10-21-9-12-4-3-5-20-8-12;/h3-8,21H,2,9-11H2,1H3,(H2,19,22);1H
InChIKeyNIHHZUIDOARDOP-UHFFFAOYSA-N
XLogP2.82
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 52.82
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-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride (CID 2974018) is 2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride is CCOc1cc(CNCc2cccnc2)cc(Br)c1OCC(N)=O.Cl.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is NIHHZUIDOARDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3.ClH/c1-2-23-15-7-13(6-14(18)17(15)24-11-16(19)22)10-21-9-12-4-3-5-20-8-12;/h3-8,21H,2,9-11H2,1H3,(H2,19,22);1H.
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
2-[2-bromo-6-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 430.73 g/mol, XLogP of 2.82, 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-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 2974018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).