N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine

C21H23F2N3O3 — CID 46458812

IUPACN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
SMILESCOc1cc(-c2noc(CN(C)CCCc3ccccc3)n2)ccc1OC(F)F
InChIInChI=1S/C21H23F2N3O3/c1-26(12-6-9-15-7-4-3-5-8-15)14-19-24-20(25-29-19)16-10-11-17(28-21(22)23)18(13-16)27-2/h3-5,7-8,10-11,13,21H,6,9,12,14H2,1-2H3
InChIKeyPYUUPZGIQNUXRV-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.41
Rot. Bonds10

About N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine

N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine (PubChem CID 46458812) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
PubChem CID46458812
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC NameN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
SMILESCOc1cc(-c2noc(CN(C)CCCc3ccccc3)n2)ccc1OC(F)F
InChIInChI=1S/C21H23F2N3O3/c1-26(12-6-9-15-7-4-3-5-8-15)14-19-24-20(25-29-19)16-10-11-17(28-21(22)23)18(13-16)27-2/h3-5,7-8,10-11,13,21H,6,9,12,14H2,1-2H3
InChIKeyPYUUPZGIQNUXRV-UHFFFAOYSA-N
XLogP4.41
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912734
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51310511
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 41294544
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 26511243
N-[(2-chlorophenyl)methyl]-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55684115
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
CID 92514466
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-prop-2-enylpropanamide
CID 8836373
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 55912720

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine (CID 46458812) is N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine is COc1cc(-c2noc(CN(C)CCCc3ccccc3)n2)ccc1OC(F)F.
What is the InChIKey of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is PYUUPZGIQNUXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-26(12-6-9-15-7-4-3-5-8-15)14-19-24-20(25-29-19)16-10-11-17(28-21(22)23)18(13-16)27-2/h3-5,7-8,10-11,13,21H,6,9,12,14H2,1-2H3.
What are the key properties of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine?
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 403.43 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 46458812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).