N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide

C23H31NO4S — CID 24574639

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSCCCOc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C23H31NO4S/c1-17-12-18(2)14-20(13-17)28-10-5-11-29-16-23(25)24-9-8-19-6-7-21(26-3)22(15-19)27-4/h6-7,12-15H,5,8-11,16H2,1-4H3,(H,24,25)
InChIKeyXGJKQXOSFBQSDH-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.18
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide (PubChem CID 24574639) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide
PubChem CID24574639
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSCCCOc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C23H31NO4S/c1-17-12-18(2)14-20(13-17)28-10-5-11-29-16-23(25)24-9-8-19-6-7-21(26-3)22(15-19)27-4/h6-7,12-15H,5,8-11,16H2,1-4H3,(H,24,25)
InChIKeyXGJKQXOSFBQSDH-UHFFFAOYSA-N
XLogP4.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.18
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 40824439
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenoxypropanamide
CID 10471777
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)butanamide
CID 46532046
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenoxy)butanamide
CID 19175359
2-(3,4-dimethoxyphenyl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533354
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 95091670
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994021
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18161532
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 17386439
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylsulfanylphenoxy)acetamide
CID 7893707

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide (CID 24574639) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide is COc1ccc(CCNC(=O)CSCCCOc2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide?
The InChIKey is XGJKQXOSFBQSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-17-12-18(2)14-20(13-17)28-10-5-11-29-16-23(25)24-9-8-19-6-7-21(26-3)22(15-19)27-4/h6-7,12-15H,5,8-11,16H2,1-4H3,(H,24,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide has a molecular weight of 417.57 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide is sourced from PubChem (CID 24574639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).