4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid

C16H18ClN3O4 — CID 119172916

IUPAC4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H18ClN3O4/c1-20(10-2-3-15(22)23)14(21)9-8-13-18-16(19-24-13)11-4-6-12(17)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,22,23)
InChIKeyMEVFKDXPAZSPOK-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.65
Rot. Bonds8

About 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid

4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid (PubChem CID 119172916) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
PubChem CID119172916
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H18ClN3O4/c1-20(10-2-3-15(22)23)14(21)9-8-13-18-16(19-24-13)11-4-6-12(17)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,22,23)
InChIKeyMEVFKDXPAZSPOK-UHFFFAOYSA-N
XLogP2.65
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330704
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3,3,3-trifluoropropyl)butanamide
CID 86833646
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropanamide
CID 8836361
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide
CID 31666101
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenylbutanamide
CID 8874898
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31848008
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 110330836
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46588539
sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 162665177
N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 18198217

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid?
The IUPAC name of 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid (CID 119172916) is 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid?
The InChIKey is MEVFKDXPAZSPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-20(10-2-3-15(22)23)14(21)9-8-13-18-16(19-24-13)11-4-6-12(17)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,22,23).
What are the key properties of 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid?
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid has a molecular weight of 351.79 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid is sourced from PubChem (CID 119172916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).