2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide

C21H26ClNO2S — CID 132659532

IUPAC2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)NCCSCc1cccc(C)c1
InChIInChI=1S/C21H26ClNO2S/c1-4-20(25-18-8-9-19(22)16(3)13-18)21(24)23-10-11-26-14-17-7-5-6-15(2)12-17/h5-9,12-13,20H,4,10-11,14H2,1-3H3,(H,23,24)
InChIKeyHYVZCVIKPBPLLH-UHFFFAOYSA-N
MW391.96 g/mol
LogP5.16
Rot. Bonds9

About 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide

2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide (PubChem CID 132659532) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
PubChem CID132659532
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)NCCSCc1cccc(C)c1
InChIInChI=1S/C21H26ClNO2S/c1-4-20(25-18-8-9-19(22)16(3)13-18)21(24)23-10-11-26-14-17-7-5-6-15(2)12-17/h5-9,12-13,20H,4,10-11,14H2,1-3H3,(H,23,24)
InChIKeyHYVZCVIKPBPLLH-UHFFFAOYSA-N
XLogP5.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.96
LogP ≤ 55.16
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

(2R)-2-(4-fluorophenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 92671976
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 92646274
(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 30380590
(2R)-2-(3-methoxyphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 99951170
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
(2S)-2-(2,3-dimethylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 94027988
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide
CID 46764606
2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 132673957
(2S)-2-(3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 93486741
(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide
CID 28635218
(2R)-2-(3,4-dimethylphenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 94019474
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 46771366

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide (CID 132659532) is 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide is CCC(Oc1ccc(Cl)c(C)c1)C(=O)NCCSCc1cccc(C)c1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide?
The InChIKey is HYVZCVIKPBPLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2S/c1-4-20(25-18-8-9-19(22)16(3)13-18)21(24)23-10-11-26-14-17-7-5-6-15(2)12-17/h5-9,12-13,20H,4,10-11,14H2,1-3H3,(H,23,24).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide?
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide has a molecular weight of 391.96 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide is sourced from PubChem (CID 132659532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).