N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline

C26H27N5O3 — CID 69487294

IUPACN-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline
SMILESCN(Cc1coc(C=Cc2ccc3c(c2)OCO3)n1)c1ccc(CCCCn2ccnn2)cc1
InChIInChI=1S/C26H27N5O3/c1-30(23-9-5-20(6-10-23)4-2-3-14-31-15-13-27-29-31)17-22-18-32-26(28-22)12-8-21-7-11-24-25(16-21)34-19-33-24/h5-13,15-16,18H,2-4,14,17,19H2,1H3
InChIKeyIGQKNWIFDDDYRJ-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.82
Rot. Bonds10

About N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline

N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline (PubChem CID 69487294) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline.

Molecular Properties

Compound NameN-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline
PubChem CID69487294
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline
SMILESCN(Cc1coc(C=Cc2ccc3c(c2)OCO3)n1)c1ccc(CCCCn2ccnn2)cc1
InChIInChI=1S/C26H27N5O3/c1-30(23-9-5-20(6-10-23)4-2-3-14-31-15-13-27-29-31)17-22-18-32-26(28-22)12-8-21-7-11-24-25(16-21)34-19-33-24/h5-13,15-16,18H,2-4,14,17,19H2,1H3
InChIKeyIGQKNWIFDDDYRJ-UHFFFAOYSA-N
XLogP4.82
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 146831159
pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
CID 72968450
2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 142575697
3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
CID 122561293
4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 139970307
1-[4-(4-propan-2-yloxyphenyl)butyl]triazole
CID 170376986
N,N-dimethyl-3-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]propanamide
CID 10209934
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 32775074

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline?
The IUPAC name of N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline (CID 69487294) is N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline.
What is the SMILES notation for N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline?
The canonical SMILES for N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline is CN(Cc1coc(C=Cc2ccc3c(c2)OCO3)n1)c1ccc(CCCCn2ccnn2)cc1.
What is the InChIKey of N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline?
The InChIKey is IGQKNWIFDDDYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-30(23-9-5-20(6-10-23)4-2-3-14-31-15-13-27-29-31)17-22-18-32-26(28-22)12-8-21-7-11-24-25(16-21)34-19-33-24/h5-13,15-16,18H,2-4,14,17,19H2,1H3.
What are the key properties of N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline?
N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline has a molecular weight of 457.53 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline is sourced from PubChem (CID 69487294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).