3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid

C18H25N3O4 — CID 122029372

IUPAC3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid
SMILESCC(C)COC(C)c1noc(CN(C)Cc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H25N3O4/c1-12(2)11-24-13(3)17-19-16(25-20-17)10-21(4)9-14-6-5-7-15(8-14)18(22)23/h5-8,12-13H,9-11H2,1-4H3,(H,22,23)
InChIKeyDQNMDOYDIABMAX-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.13
Rot. Bonds9

About 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid

3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid (PubChem CID 122029372) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid
PubChem CID122029372
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid
SMILESCC(C)COC(C)c1noc(CN(C)Cc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H25N3O4/c1-12(2)11-24-13(3)17-19-16(25-20-17)10-21(4)9-14-6-5-7-15(8-14)18(22)23/h5-8,12-13H,9-11H2,1-4H3,(H,22,23)
InChIKeyDQNMDOYDIABMAX-UHFFFAOYSA-N
XLogP3.13
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid
CID 122029274
N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 95971050
3-amino-N-methyl-N-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 119817731
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
5-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid
CID 119186927
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
CID 43526411
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
1-(3-fluorophenyl)-N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 86920071
4-methyl-1-[[3-[(1S)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 95904230

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid (CID 122029372) is 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid is CC(C)COC(C)c1noc(CN(C)Cc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid?
The InChIKey is DQNMDOYDIABMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(2)11-24-13(3)17-19-16(25-20-17)10-21(4)9-14-6-5-7-15(8-14)18(22)23/h5-8,12-13H,9-11H2,1-4H3,(H,22,23).
What are the key properties of 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid?
3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid has a molecular weight of 347.42 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122029372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).