(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide

C22H29NO2S — CID 94012140

IUPAC(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCSCc1ccccc1C
InChIInChI=1S/C22H29NO2S/c1-5-21(25-20-11-10-16(2)18(4)14-20)22(24)23-12-13-26-15-19-9-7-6-8-17(19)3/h6-11,14,21H,5,12-13,15H2,1-4H3,(H,23,24)/t21-/m0/s1
InChIKeyHMTCUZLNBXDGFP-NRFANRHFSA-N
MW371.55 g/mol
LogP4.82
Rot. Bonds9

About (2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide

(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide (PubChem CID 94012140) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
PubChem CID94012140
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCSCc1ccccc1C
InChIInChI=1S/C22H29NO2S/c1-5-21(25-20-11-10-16(2)18(4)14-20)22(24)23-12-13-26-15-19-9-7-6-8-17(19)3/h6-11,14,21H,5,12-13,15H2,1-4H3,(H,23,24)/t21-/m0/s1
InChIKeyHMTCUZLNBXDGFP-NRFANRHFSA-N
XLogP4.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.82
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

(2S)-2-(3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 93486741
2-(4-tert-butylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 132661123
(2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100576109
(2S)-2-(3,4-dimethylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 94016048
(2S)-2-(2,3-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 92677341
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 133160616
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
(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
2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 132673957
2-(3,4-dimethylphenoxy)-N-ethylbutanamide
CID 43916377
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 132652795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide (CID 94012140) is (2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCSCc1ccccc1C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide?
The InChIKey is HMTCUZLNBXDGFP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-5-21(25-20-11-10-16(2)18(4)14-20)22(24)23-12-13-26-15-19-9-7-6-8-17(19)3/h6-11,14,21H,5,12-13,15H2,1-4H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide?
(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide has a molecular weight of 371.55 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide is sourced from PubChem (CID 94012140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).