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

C14H18ClN3O3 — CID 119912606

IUPAC2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)Cc1nc(Cc2ccccc2)no1.Cl
InChIInChI=1S/C14H17N3O3.ClH/c1-10(14(18)19)17(2)9-13-15-12(16-20-13)8-11-6-4-3-5-7-11;/h3-7,10H,8-9H2,1-2H3,(H,18,19);1H
InChIKeyHCIDXNIKNRTKMD-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.99
Rot. Bonds6

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

2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride (PubChem CID 119912606) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride
PubChem CID119912606
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)Cc1nc(Cc2ccccc2)no1.Cl
InChIInChI=1S/C14H17N3O3.ClH/c1-10(14(18)19)17(2)9-13-15-12(16-20-13)8-11-6-4-3-5-7-11;/h3-7,10H,8-9H2,1-2H3,(H,18,19);1H
InChIKeyHCIDXNIKNRTKMD-UHFFFAOYSA-N
XLogP1.99
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride (CID 119912606) is 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)Cc1nc(Cc2ccccc2)no1.Cl.
What is the InChIKey of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is HCIDXNIKNRTKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.ClH/c1-10(14(18)19)17(2)9-13-15-12(16-20-13)8-11-6-4-3-5-7-11;/h3-7,10H,8-9H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride?
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).