2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide

C17H27NO3S — CID 134037876

IUPAC2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
SMILESCCCCSC(C)C(=O)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C17H27NO3S/c1-6-7-10-22-13(3)17(19)18-12(2)15-11-14(20-4)8-9-16(15)21-5/h8-9,11-13H,6-7,10H2,1-5H3,(H,18,19)
InChIKeyJKXZXBSIZDUKBG-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.80
Rot. Bonds9

About 2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide

2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide (PubChem CID 134037876) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
PubChem CID134037876
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
SMILESCCCCSC(C)C(=O)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C17H27NO3S/c1-6-7-10-22-13(3)17(19)18-12(2)15-11-14(20-4)8-9-16(15)21-5/h8-9,11-13H,6-7,10H2,1-5H3,(H,18,19)
InChIKeyJKXZXBSIZDUKBG-UHFFFAOYSA-N
XLogP3.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 51683041
(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-ethoxybutanamide
CID 94666737
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)butanamide
CID 133264453
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)acetamide
CID 100562771
2-butylsulfanyl-N-(2-chloro-4-methoxyphenyl)propanamide
CID 86857995
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
2-(4-chlorophenoxy)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133224959
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 9478267
(2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9478004
(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide
CID 100766872
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 9477708

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide (CID 134037876) is 2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide is CCCCSC(C)C(=O)NC(C)c1cc(OC)ccc1OC.
What is the InChIKey of 2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is JKXZXBSIZDUKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-6-7-10-22-13(3)17(19)18-12(2)15-11-14(20-4)8-9-16(15)21-5/h8-9,11-13H,6-7,10H2,1-5H3,(H,18,19).
What are the key properties of 2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide?
2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 325.47 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 134037876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).