N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

C21H22FN3O3 — CID 40729610

IUPACN-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2nc(-c3ccc(F)cc3)no2)c(C)c1
InChIInChI=1S/C21H22FN3O3/c1-14-3-8-18(15(2)13-14)27-12-11-23-19(26)9-10-20-24-21(25-28-20)16-4-6-17(22)7-5-16/h3-8,13H,9-12H2,1-2H3,(H,23,26)
InChIKeyRPXSZIKJZUKONS-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.62
Rot. Bonds8

About N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 40729610) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID40729610
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2nc(-c3ccc(F)cc3)no2)c(C)c1
InChIInChI=1S/C21H22FN3O3/c1-14-3-8-18(15(2)13-14)27-12-11-23-19(26)9-10-20-24-21(25-28-20)16-4-6-17(22)7-5-16/h3-8,13H,9-12H2,1-2H3,(H,23,26)
InChIKeyRPXSZIKJZUKONS-UHFFFAOYSA-N
XLogP3.62
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-quinolin-8-yloxypropyl)propanamide
CID 56585347
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
N-(3-ethoxypropyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 94882682
N-[2-(4-fluorophenoxy)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 37360908
N-[3-(3-methylphenoxy)propyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 24525020
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 9264410
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 9264412
N-[2-(2,4-dimethylphenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 48670939
N-[2-(4-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51310068
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(4-methylphenoxy)butyl]propanamide
CID 55751256
N-[2-(4-fluorophenoxy)ethyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46469483
N-(3,4-dipropoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18205510

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 40729610) is N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(OCCNC(=O)CCc2nc(-c3ccc(F)cc3)no2)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is RPXSZIKJZUKONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-14-3-8-18(15(2)13-14)27-12-11-23-19(26)9-10-20-24-21(25-28-20)16-4-6-17(22)7-5-16/h3-8,13H,9-12H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 383.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenoxy)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 40729610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).