[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium

C22H31ClN2O3+2 — CID 7458363

IUPAC[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESCOc1cccc(C[NH2+]CCC[NH+]2CCOCC2)c1OCc1ccccc1Cl
InChIInChI=1S/C22H29ClN2O3/c1-26-21-9-4-7-18(16-24-10-5-11-25-12-14-27-15-13-25)22(21)28-17-19-6-2-3-8-20(19)23/h2-4,6-9,24H,5,10-17H2,1H3/p+2
InChIKeyCBEIRONOJMSRFT-UHFFFAOYSA-P
MW406.95 g/mol
LogP1.30
Rot. Bonds10

About [2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium

[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium (PubChem CID 7458363) has the molecular formula C22H31ClN2O3+2 and a molecular weight of 406.95 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
PubChem CID7458363
Molecular FormulaC22H31ClN2O3+2
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESCOc1cccc(C[NH2+]CCC[NH+]2CCOCC2)c1OCc1ccccc1Cl
InChIInChI=1S/C22H29ClN2O3/c1-26-21-9-4-7-18(16-24-10-5-11-25-12-14-27-15-13-25)22(21)28-17-19-6-2-3-8-20(19)23/h2-4,6-9,24H,5,10-17H2,1H3/p+2
InChIKeyCBEIRONOJMSRFT-UHFFFAOYSA-P
XLogP1.30
TPSA48.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 51.30
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-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride
CID 44666038
(2-hydroxy-3-methoxyphenyl)methyl-(2-morpholin-4-ium-4-ylethyl)azanium
CID 7263976
1-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17208009
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721442
(3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 7458493
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 20984774
(NE)-N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42304835
(2-chlorophenyl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 7827742
(2-chlorophenyl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
CID 2235903
4-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]morpholin-4-ium
CID 7379875
N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340261
(2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 2215032

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The IUPAC name of [2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium (CID 7458363) is [2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium.
What is the SMILES notation for [2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The canonical SMILES for [2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium is COc1cccc(C[NH2+]CCC[NH+]2CCOCC2)c1OCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The InChIKey is CBEIRONOJMSRFT-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29ClN2O3/c1-26-21-9-4-7-18(16-24-10-5-11-25-12-14-27-15-13-25)22(21)28-17-19-6-2-3-8-20(19)23/h2-4,6-9,24H,5,10-17H2,1H3/p+2.
What are the key properties of [2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium has a molecular weight of 406.95 g/mol, XLogP of 1.30, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium is sourced from PubChem (CID 7458363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).