3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride

C15H20ClN3O3 — CID 119912306

IUPAC3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
SMILESCCc1ccc(-c2noc(CN(C)CCC(=O)O)n2)cc1.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-3-11-4-6-12(7-5-11)15-16-13(21-17-15)10-18(2)9-8-14(19)20;/h4-7H,3,8-10H2,1-2H3,(H,19,20);1H
InChIKeyAOKCFWXVADWROZ-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.63
Rot. Bonds7

About 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride

3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride (PubChem CID 119912306) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
PubChem CID119912306
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
SMILESCCc1ccc(-c2noc(CN(C)CCC(=O)O)n2)cc1.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-3-11-4-6-12(7-5-11)15-16-13(21-17-15)10-18(2)9-8-14(19)20;/h4-7H,3,8-10H2,1-2H3,(H,19,20);1H
InChIKeyAOKCFWXVADWROZ-UHFFFAOYSA-N
XLogP2.63
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331
3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 61010785
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911395
3-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid
CID 75511310
N-ethyl-2-[ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]acetamide
CID 8683243
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethylphenyl)-N-methylacetamide
CID 100773763
1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 8971631
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 51223980
N-ethyl-N'-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]oxamide
CID 47093633
2-amino-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide;hydrochloride
CID 120833829
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride (CID 119912306) is 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride is CCc1ccc(-c2noc(CN(C)CCC(=O)O)n2)cc1.Cl.
What is the InChIKey of 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is AOKCFWXVADWROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.ClH/c1-3-11-4-6-12(7-5-11)15-16-13(21-17-15)10-18(2)9-8-14(19)20;/h4-7H,3,8-10H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).