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

C15H19N3O3 — CID 104548852

IUPAC2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
SMILESCCc1nnc(CN(C)CCc2ccccc2C(=O)O)o1
InChIInChI=1S/C15H19N3O3/c1-3-13-16-17-14(21-13)10-18(2)9-8-11-6-4-5-7-12(11)15(19)20/h4-7H,3,8-10H2,1-2H3,(H,19,20)
InChIKeySEVWIUDAILUBNW-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.00
Rot. Bonds7

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

2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid (PubChem CID 104548852) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
PubChem CID104548852
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
SMILESCCc1nnc(CN(C)CCc2ccccc2C(=O)O)o1
InChIInChI=1S/C15H19N3O3/c1-3-13-16-17-14(21-13)10-18(2)9-8-11-6-4-5-7-12(11)15(19)20/h4-7H,3,8-10H2,1-2H3,(H,19,20)
InChIKeySEVWIUDAILUBNW-UHFFFAOYSA-N
XLogP2.00
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548913
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
CID 104548757
2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
CID 104548854
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
CID 104548761
2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid
CID 104548760
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid (CID 104548852) is 2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid is CCc1nnc(CN(C)CCc2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid?
The InChIKey is SEVWIUDAILUBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-13-16-17-14(21-13)10-18(2)9-8-11-6-4-5-7-12(11)15(19)20/h4-7H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid?
2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid has a molecular weight of 289.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104548852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).