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

C23H20N2O — CID 3723624

IUPACN,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(C=Cc2nc3cc(-c4ccccc4)ccc3o2)cc1
InChIInChI=1S/C23H20N2O/c1-25(2)20-12-8-17(9-13-20)10-15-23-24-21-16-19(11-14-22(21)26-23)18-6-4-3-5-7-18/h3-16H,1-2H3
InChIKeyALCNXDQXMKTCAR-UHFFFAOYSA-N
MW340.43 g/mol
LogP5.73
Rot. Bonds4

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

N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline (PubChem CID 3723624) has the molecular formula C23H20N2O and a molecular weight of 340.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
PubChem CID3723624
Molecular FormulaC23H20N2O
Molecular Weight340.43 g/mol
Exact Mass340.16
IUPAC NameN,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(C=Cc2nc3cc(-c4ccccc4)ccc3o2)cc1
InChIInChI=1S/C23H20N2O/c1-25(2)20-12-8-17(9-13-20)10-15-23-24-21-16-19(11-14-22(21)26-23)18-6-4-3-5-7-18/h3-16H,1-2H3
InChIKeyALCNXDQXMKTCAR-UHFFFAOYSA-N
XLogP5.73
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-2-[(E)-2-phenylethenyl]-1,3-benzoxazole
CID 6139123
2-[2-(4-tert-butylphenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 4222558
N-[4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]acetamide
CID 8860520
2-[2-(3-methylphenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 3914706
2-[(E)-2-phenylethenyl]-5-pyridin-3-yl-1,3-benzoxazole
CID 23025902
5-phenyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 6006710
2-[2-(3-phenoxyphenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 5240283
4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 59970337
2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-ol
CID 69474101
5-methyl-2-[(Z)-2-phenylethenyl]-1,3-benzoxazole
CID 95479673
4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 20692325
N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
CID 22829716

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline (CID 3723624) is N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline is CN(C)c1ccc(C=Cc2nc3cc(-c4ccccc4)ccc3o2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline?
The InChIKey is ALCNXDQXMKTCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O/c1-25(2)20-12-8-17(9-13-20)10-15-23-24-21-16-19(11-14-22(21)26-23)18-6-4-3-5-7-18/h3-16H,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline?
N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline has a molecular weight of 340.43 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline is sourced from PubChem (CID 3723624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).