N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide

C25H27NO3S — CID 46762989

IUPACN-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCOc1ccccc1CCCNC(=O)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C25H27NO3S/c1-28-24-12-6-5-8-20(24)9-7-17-26-25(27)21-13-15-22(16-14-21)29-18-19-30-23-10-3-2-4-11-23/h2-6,8,10-16H,7,9,17-19H2,1H3,(H,26,27)
InChIKeyPBTOCDUCAZQIIY-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.23
Rot. Bonds11

About N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide

N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 46762989) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID46762989
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC NameN-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCOc1ccccc1CCCNC(=O)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C25H27NO3S/c1-28-24-12-6-5-8-20(24)9-7-17-26-25(27)21-13-15-22(16-14-21)29-18-19-30-23-10-3-2-4-11-23/h2-6,8,10-16H,7,9,17-19H2,1H3,(H,26,27)
InChIKeyPBTOCDUCAZQIIY-UHFFFAOYSA-N
XLogP5.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.23
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

N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 43909022
3,4-dimethoxy-N-[3-(2-methoxyphenyl)propyl]benzamide
CID 99995361
2-(2-methoxyphenyl)-N-(3-phenylsulfanylpropyl)acetamide
CID 38567183
N-(2,6-diethylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635770
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
4-ethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887685
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 46770097
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111340707
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 99951861
4-butoxy-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 27887851

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide (CID 46762989) is N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide is COc1ccccc1CCCNC(=O)c1ccc(OCCSc2ccccc2)cc1.
What is the InChIKey of N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is PBTOCDUCAZQIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-28-24-12-6-5-8-20(24)9-7-17-26-25(27)21-13-15-22(16-14-21)29-18-19-30-23-10-3-2-4-11-23/h2-6,8,10-16H,7,9,17-19H2,1H3,(H,26,27).
What are the key properties of N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide?
N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 421.56 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 46762989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).