2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide

C21H26FNO2S — CID 132656452

IUPAC2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C21H26FNO2S/c1-4-19(25-20-10-9-15(2)13-16(20)3)21(24)23-11-12-26-14-17-7-5-6-8-18(17)22/h5-10,13,19H,4,11-12,14H2,1-3H3,(H,23,24)
InChIKeyXEZSKPXGCUFWIN-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.65
Rot. Bonds9

About 2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide

2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide (PubChem CID 132656452) has the molecular formula C21H26FNO2S and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
PubChem CID132656452
Molecular FormulaC21H26FNO2S
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C21H26FNO2S/c1-4-19(25-20-10-9-15(2)13-16(20)3)21(24)23-11-12-26-14-17-7-5-6-8-18(17)22/h5-10,13,19H,4,11-12,14H2,1-3H3,(H,23,24)
InChIKeyXEZSKPXGCUFWIN-UHFFFAOYSA-N
XLogP4.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 132652795
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
2-(2,4-dimethylphenoxy)-N-propylbutanamide
CID 20682013
2-(2,4-dimethylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 14211244
(2S)-2-(3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 93486741
(2R)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 94012917
2-(2,4-dimethylphenoxy)-N-ethylbutanamide
CID 53289122
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133178633
(2S)-2-(2,3-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 92677341
(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 94012140
(2R)-2-(2,5-dimethylphenoxy)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]butanamide
CID 92683250
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210819

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide (CID 132656452) is 2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide is CCC(Oc1ccc(C)cc1C)C(=O)NCCSCc1ccccc1F.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide?
The InChIKey is XEZSKPXGCUFWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2S/c1-4-19(25-20-10-9-15(2)13-16(20)3)21(24)23-11-12-26-14-17-7-5-6-8-18(17)22/h5-10,13,19H,4,11-12,14H2,1-3H3,(H,23,24).
What are the key properties of 2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide?
2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide has a molecular weight of 375.51 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide is sourced from PubChem (CID 132656452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).