N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C21H23N3O3 — CID 55410002

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1nc(-c2ccccc2C)no1)CC1COc2ccccc2O1
InChIInChI=1S/C21H23N3O3/c1-3-24(12-16-14-25-18-10-6-7-11-19(18)26-16)13-20-22-21(23-27-20)17-9-5-4-8-15(17)2/h4-11,16H,3,12-14H2,1-2H3
InChIKeyPKJIJBNGAORKBQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.71
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 55410002) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID55410002
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1nc(-c2ccccc2C)no1)CC1COc2ccccc2O1
InChIInChI=1S/C21H23N3O3/c1-3-24(12-16-14-25-18-10-6-7-11-19(18)26-16)13-20-22-21(23-27-20)17-9-5-4-8-15(17)2/h4-11,16H,3,12-14H2,1-2H3
InChIKeyPKJIJBNGAORKBQ-UHFFFAOYSA-N
XLogP3.71
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 43054305
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47016247
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406948
6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 42894684
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 95131588
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-6-methylpyridin-2-amine
CID 133481795
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 78787861
2-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol
CID 112548713
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-enylamino]ethanol
CID 115631725
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine
CID 78899357
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-5,6-dimethylpyridazin-3-amine
CID 133489254

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 55410002) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCN(Cc1nc(-c2ccccc2C)no1)CC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is PKJIJBNGAORKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-24(12-16-14-25-18-10-6-7-11-19(18)26-16)13-20-22-21(23-27-20)17-9-5-4-8-15(17)2/h4-11,16H,3,12-14H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 365.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 55410002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).