methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate

C21H21N3O4 — CID 45192773

IUPACmethyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN(C)CC3Cc4ccccc4O3)n2)cc1
InChIInChI=1S/C21H21N3O4/c1-24(12-17-11-16-5-3-4-6-18(16)27-17)13-19-22-20(23-28-19)14-7-9-15(10-8-14)21(25)26-2/h3-10,17H,11-13H2,1-2H3
InChIKeyUZZWDKIPPAXQQO-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.96
Rot. Bonds6

About methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 45192773) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID45192773
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN(C)CC3Cc4ccccc4O3)n2)cc1
InChIInChI=1S/C21H21N3O4/c1-24(12-17-11-16-5-3-4-6-18(16)27-17)13-19-22-20(23-28-19)14-7-9-15(10-8-14)21(25)26-2/h3-10,17H,11-13H2,1-2H3
InChIKeyUZZWDKIPPAXQQO-UHFFFAOYSA-N
XLogP2.96
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42378286
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 91836954
methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42196053
methyl 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanoate
CID 66364601
methyl 4-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 45173206
methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133111475
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912306
methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine
CID 171908814
methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate
CID 37415048
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
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 45192773) is methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(CN(C)CC3Cc4ccccc4O3)n2)cc1.
What is the InChIKey of methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is UZZWDKIPPAXQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-24(12-17-11-16-5-3-4-6-18(16)27-17)13-19-22-20(23-28-19)14-7-9-15(10-8-14)21(25)26-2/h3-10,17H,11-13H2,1-2H3.
What are the key properties of methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 379.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 45192773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).