(3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium

C18H31ClN2O3+2 — CID 7458493

IUPAC(3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESCCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Cl)c1OCC
InChIInChI=1S/C18H29ClN2O3/c1-3-23-17-13-15(12-16(19)18(17)24-4-2)14-20-6-5-7-21-8-10-22-11-9-21/h12-13,20H,3-11,14H2,1-2H3/p+2
InChIKeyABGQCHQNCLMHSL-UHFFFAOYSA-P
MW358.91 g/mol
LogP0.51
Rot. Bonds10

About (3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium

(3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium (PubChem CID 7458493) has the molecular formula C18H31ClN2O3+2 and a molecular weight of 358.91 g/mol. Its IUPAC name is (3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium.

Molecular Properties

Compound Name(3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
PubChem CID7458493
Molecular FormulaC18H31ClN2O3+2
Molecular Weight358.91 g/mol
Exact Mass358.20
IUPAC Name(3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESCCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Cl)c1OCC
InChIInChI=1S/C18H29ClN2O3/c1-3-23-17-13-15(12-16(19)18(17)24-4-2)14-20-6-5-7-21-8-10-22-11-9-21/h12-13,20H,3-11,14H2,1-2H3/p+2
InChIKeyABGQCHQNCLMHSL-UHFFFAOYSA-P
XLogP0.51
TPSA48.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 50.51
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

[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium dichloride
CID 44663713
(3-ethoxyphenyl)methyl-(2-morpholin-4-ium-4-ylethyl)azanium
CID 7248498
[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 7458363
(4-butoxy-3,5-dichlorophenyl)methyl-propylazanium
CID 2236966
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6473298
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclopentanamine
CID 4717339
3-chloro-4,5-diethoxyaniline
CID 13335752
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 2223442
2-[2-chloro-6-ethoxy-4-(hydroxymethyl)phenoxy]-1-morpholin-4-ylethanone
CID 97179268
[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
CID 7248526
[3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium
CID 4137204

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The IUPAC name of (3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium (CID 7458493) is (3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium.
What is the SMILES notation for (3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The canonical SMILES for (3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium is CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Cl)c1OCC.
What is the InChIKey of (3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The InChIKey is ABGQCHQNCLMHSL-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H29ClN2O3/c1-3-23-17-13-15(12-16(19)18(17)24-4-2)14-20-6-5-7-21-8-10-22-11-9-21/h12-13,20H,3-11,14H2,1-2H3/p+2.
What are the key properties of (3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
(3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium has a molecular weight of 358.91 g/mol, XLogP of 0.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium is sourced from PubChem (CID 7458493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).