3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate

C19H21N3O4 — CID 53274444

IUPAC3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(CCNCc2c([O-])on[n+]2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-24-16-7-3-14(4-8-16)11-12-20-13-18-19(23)26-21-22(18)15-5-9-17(25-2)10-6-15/h3-10,20H,11-13H2,1-2H3
InChIKeyZKPDUIFHWRHRPK-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.37
Rot. Bonds8

About 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate (PubChem CID 53274444) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate
PubChem CID53274444
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(CCNCc2c([O-])on[n+]2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-24-16-7-3-14(4-8-16)11-12-20-13-18-19(23)26-21-22(18)15-5-9-17(25-2)10-6-15/h3-10,20H,11-13H2,1-2H3
InChIKeyZKPDUIFHWRHRPK-UHFFFAOYSA-N
XLogP1.37
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53275522
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 53274478
N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 16753278
2-(4-methoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62758750
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289881
4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289855
N'-[2-(4-methoxyphenyl)ethyl]methanediamine
CID 115226003
4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289973
2-(4-methoxyphenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106416674
N-(2-bromoethyl)-2-(4-methoxyphenyl)ethanamine
CID 114505272
2-[2-(4-methoxyphenyl)ethylamino]acetonitrile
CID 28574147

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate (CID 53274444) is 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate is COc1ccc(CCNCc2c([O-])on[n+]2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate?
The InChIKey is ZKPDUIFHWRHRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-24-16-7-3-14(4-8-16)11-12-20-13-18-19(23)26-21-22(18)15-5-9-17(25-2)10-6-15/h3-10,20H,11-13H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate has a molecular weight of 355.39 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53274444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).