4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

C19H21N2O+ — CID 123669177

IUPAC4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCc1ccc2oc(C=Cc3ccc(N(C)C)cc3)[n+](C)c2c1
InChIInChI=1S/C19H21N2O/c1-14-5-11-18-17(13-14)21(4)19(22-18)12-8-15-6-9-16(10-7-15)20(2)3/h5-13H,1-4H3/q+1
InChIKeyLSXHSINOJJZEAJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.80
Rot. Bonds3

About 4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 123669177) has the molecular formula C19H21N2O+ and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID123669177
Molecular FormulaC19H21N2O+
Molecular Weight293.39 g/mol
Exact Mass293.16
IUPAC Name4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCc1ccc2oc(C=Cc3ccc(N(C)C)cc3)[n+](C)c2c1
InChIInChI=1S/C19H21N2O/c1-14-5-11-18-17(13-14)21(4)19(22-18)12-8-15-6-9-16(10-7-15)20(2)3/h5-13H,1-4H3/q+1
InChIKeyLSXHSINOJJZEAJ-UHFFFAOYSA-N
XLogP3.80
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67680807
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N,N-dimethyl-4-[(E)-2-(3-methylphenyl)ethenyl]aniline
CID 6538430
4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 24761597
4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 131738684
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
N,N-dimethyl-4-[(E)-2-(6-methylquinolin-2-yl)ethenyl]aniline
CID 40700748
(E)-3-[4-(dimethylamino)phenyl]-1-(6-methyl-1-benzofuran-2-yl)prop-2-en-1-one
CID 11243667
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
N-methyl-4-[2-(4-methylphenyl)ethenyl]-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]aniline
CID 72543320
N,N-dimethyl-4-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline
CID 177455453

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 123669177) is 4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is Cc1ccc2oc(C=Cc3ccc(N(C)C)cc3)[n+](C)c2c1.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is LSXHSINOJJZEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2O/c1-14-5-11-18-17(13-14)21(4)19(22-18)12-8-15-6-9-16(10-7-15)20(2)3/h5-13H,1-4H3/q+1.
What are the key properties of 4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 293.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 123669177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).