[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride

C21H29Cl2FN2O3 — CID 44666038

IUPAC[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride
SMILESCOc1cccc(C[NH2+]CC[NH+]2CCOCC2)c1OCc1ccc(F)cc1.[Cl-].[Cl-]
InChIInChI=1S/C21H27FN2O3.2ClH/c1-25-20-4-2-3-18(15-23-9-10-24-11-13-26-14-12-24)21(20)27-16-17-5-7-19(22)8-6-17;;/h2-8,23H,9-16H2,1H3;2*1H
InChIKeyZQNCVMVXACYWMY-UHFFFAOYSA-N
MW447.38 g/mol
LogP-5.60
Rot. Bonds9

About [2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride

[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride (PubChem CID 44666038) has the molecular formula C21H29Cl2FN2O3 and a molecular weight of 447.38 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride
PubChem CID44666038
Molecular FormulaC21H29Cl2FN2O3
Molecular Weight447.38 g/mol
Exact Mass446.15
IUPAC Name[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride
SMILESCOc1cccc(C[NH2+]CC[NH+]2CCOCC2)c1OCc1ccc(F)cc1.[Cl-].[Cl-]
InChIInChI=1S/C21H27FN2O3.2ClH/c1-25-20-4-2-3-18(15-23-9-10-24-11-13-26-14-12-24)21(20)27-16-17-5-7-19(22)8-6-17;;/h2-8,23H,9-16H2,1H3;2*1H
InChIKeyZQNCVMVXACYWMY-UHFFFAOYSA-N
XLogP-5.60
TPSA48.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 5-5.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 7458363
(2-hydroxy-3-methoxyphenyl)methyl-(2-morpholin-4-ium-4-ylethyl)azanium
CID 7263976
1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride
CID 44664744
[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-methylphenyl)methyl]azanium
CID 8635366
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721448
(3-ethoxyphenyl)methyl-(2-morpholin-4-ium-4-ylethyl)azanium
CID 7248498
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162182
1-(4-fluorophenyl)-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine;hydrochloride
CID 17292639
1-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanol
CID 83951061
1-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(furan-2-ylmethyl)methanamine;hydrochloride
CID 17331655
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine
CID 4721701
(3-ethoxy-2-phenylmethoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 8637363

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride?
The IUPAC name of [2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride (CID 44666038) is [2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride.
What is the SMILES notation for [2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride?
The canonical SMILES for [2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride is COc1cccc(C[NH2+]CC[NH+]2CCOCC2)c1OCc1ccc(F)cc1.[Cl-].[Cl-].
What is the InChIKey of [2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride?
The InChIKey is ZQNCVMVXACYWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3.2ClH/c1-25-20-4-2-3-18(15-23-9-10-24-11-13-26-14-12-24)21(20)27-16-17-5-7-19(22)8-6-17;;/h2-8,23H,9-16H2,1H3;2*1H.
What are the key properties of [2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride?
[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride has a molecular weight of 447.38 g/mol, XLogP of -5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride is sourced from PubChem (CID 44666038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).