N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide

C18H19IN2O2 — CID 91733250

IUPACN-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide
SMILESCC[n+]1c(/C=C/Nc2ccccc2)oc2ccc(OC)cc21.[I-]
InChIInChI=1S/C18H18N2O2.HI/c1-3-20-16-13-15(21-2)9-10-17(16)22-18(20)11-12-19-14-7-5-4-6-8-14;/h4-13H,3H2,1-2H3;1H
InChIKeyOELWKRIPUUMEHJ-UHFFFAOYSA-N
MW422.27 g/mol
LogP0.84
Rot. Bonds5

About N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide

N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide (PubChem CID 91733250) has the molecular formula C18H19IN2O2 and a molecular weight of 422.27 g/mol. Its IUPAC name is N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide
PubChem CID91733250
Molecular FormulaC18H19IN2O2
Molecular Weight422.27 g/mol
Exact Mass422.05
IUPAC NameN-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide
SMILESCC[n+]1c(/C=C/Nc2ccccc2)oc2ccc(OC)cc21.[I-]
InChIInChI=1S/C18H18N2O2.HI/c1-3-20-16-13-15(21-2)9-10-17(16)22-18(20)11-12-19-14-7-5-4-6-8-14;/h4-13H,3H2,1-2H3;1H
InChIKeyOELWKRIPUUMEHJ-UHFFFAOYSA-N
XLogP0.84
TPSA38.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide 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

N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline
CID 20668137
N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid
CID 126960827
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide
CID 138401991
3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide
CID 13211917
4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
CID 72528545
2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium
CID 762818
2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide
CID 72728982
ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
CID 91587623
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline
CID 102696845
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide
CID 87506324
N'-(3-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806261
anisole;ethane;2-methoxynaphthalene;propane
CID 158674412

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide?
The IUPAC name of N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide (CID 91733250) is N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide.
What is the SMILES notation for N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide?
The canonical SMILES for N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide is CC[n+]1c(/C=C/Nc2ccccc2)oc2ccc(OC)cc21.[I-].
What is the InChIKey of N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide?
The InChIKey is OELWKRIPUUMEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.HI/c1-3-20-16-13-15(21-2)9-10-17(16)22-18(20)11-12-19-14-7-5-4-6-8-14;/h4-13H,3H2,1-2H3;1H.
What are the key properties of N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide?
N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide has a molecular weight of 422.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide is sourced from PubChem (CID 91733250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).