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

C14H18ClN3O3 — CID 119911331

IUPAC3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
SMILESCc1cccc(-c2noc(CN(C)CCC(=O)O)n2)c1.Cl
InChIInChI=1S/C14H17N3O3.ClH/c1-10-4-3-5-11(8-10)14-15-12(20-16-14)9-17(2)7-6-13(18)19;/h3-5,8H,6-7,9H2,1-2H3,(H,18,19);1H
InChIKeyTVLVUUDUVDSOPQ-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.37
Rot. Bonds6

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

3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride (PubChem CID 119911331) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
PubChem CID119911331
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
SMILESCc1cccc(-c2noc(CN(C)CCC(=O)O)n2)c1.Cl
InChIInChI=1S/C14H17N3O3.ClH/c1-10-4-3-5-11(8-10)14-15-12(20-16-14)9-17(2)7-6-13(18)19;/h3-5,8H,6-7,9H2,1-2H3,(H,18,19);1H
InChIKeyTVLVUUDUVDSOPQ-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
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-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912306
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
2-chloro-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 6471652
ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
CID 86854175
3-ethyl-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 6473563
3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 61010785
N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706341
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 1250310
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate
CID 8894691
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101291

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride (CID 119911331) is 3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride is Cc1cccc(-c2noc(CN(C)CCC(=O)O)n2)c1.Cl.
What is the InChIKey of 3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride?
The InChIKey is TVLVUUDUVDSOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.ClH/c1-10-4-3-5-11(8-10)14-15-12(20-16-14)9-17(2)7-6-13(18)19;/h3-5,8H,6-7,9H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride?
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).