[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride

C17H28BrCl2N3O4 — CID 44663713

IUPAC[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride
SMILESCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCC(N)=O.[Cl-].[Cl-]
InChIInChI=1S/C17H26BrN3O4.2ClH/c1-23-15-10-13(9-14(18)17(15)25-12-16(19)22)11-20-3-2-4-21-5-7-24-8-6-21;;/h9-10,20H,2-8,11-12H2,1H3,(H2,19,22);2*1H
InChIKeyIBZFCQDKNXVWLR-UHFFFAOYSA-N
MW489.24 g/mol
LogP-7.30
Rot. Bonds10

About [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride

[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride (PubChem CID 44663713) has the molecular formula C17H28BrCl2N3O4 and a molecular weight of 489.24 g/mol. Its IUPAC name is [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride.

Molecular Properties

Compound Name[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride
PubChem CID44663713
Molecular FormulaC17H28BrCl2N3O4
Molecular Weight489.24 g/mol
Exact Mass487.06
IUPAC Name[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride
SMILESCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCC(N)=O.[Cl-].[Cl-]
InChIInChI=1S/C17H26BrN3O4.2ClH/c1-23-15-10-13(9-14(18)17(15)25-12-16(19)22)11-20-3-2-4-21-5-7-24-8-6-21;;/h9-10,20H,2-8,11-12H2,1H3,(H2,19,22);2*1H
InChIKeyIBZFCQDKNXVWLR-UHFFFAOYSA-N
XLogP-7.30
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.24
LogP ≤ 5-7.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
CID 7380579
(3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 7458493
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-methylazanium chloride
CID 44665968
2-[2-bromo-6-methoxy-4-[(pentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17291007
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 7632140
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-[(4-fluorophenyl)methyl]azanium
CID 7632298
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7248442
2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]acetamide
CID 2996906
4-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059393
2-[2-bromo-6-methoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 1017380
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059391

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride?
The IUPAC name of [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride (CID 44663713) is [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride.
What is the SMILES notation for [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride?
The canonical SMILES for [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride is COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCC(N)=O.[Cl-].[Cl-].
What is the InChIKey of [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride?
The InChIKey is IBZFCQDKNXVWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O4.2ClH/c1-23-15-10-13(9-14(18)17(15)25-12-16(19)22)11-20-3-2-4-21-5-7-24-8-6-21;;/h9-10,20H,2-8,11-12H2,1H3,(H2,19,22);2*1H.
What are the key properties of [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride?
[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride has a molecular weight of 489.24 g/mol, XLogP of -7.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride is sourced from PubChem (CID 44663713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).