3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide

C23H29NO3S — CID 86961736

IUPAC3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
SMILESCCOc1ccccc1CCC(=O)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C23H29NO3S/c1-2-27-22-9-4-3-7-19(22)10-11-23(25)24-20-8-5-6-18(16-20)17-28-21-12-14-26-15-13-21/h3-9,16,21H,2,10-15,17H2,1H3,(H,24,25)
InChIKeyJOROYBBJGOUAIR-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.07
Rot. Bonds9

About 3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide

3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide (PubChem CID 86961736) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
PubChem CID86961736
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
SMILESCCOc1ccccc1CCC(=O)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C23H29NO3S/c1-2-27-22-9-4-3-7-19(22)10-11-23(25)24-20-8-5-6-18(16-20)17-28-21-12-14-26-15-13-21/h3-9,16,21H,2,10-15,17H2,1H3,(H,24,25)
InChIKeyJOROYBBJGOUAIR-UHFFFAOYSA-N
XLogP5.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961650
N-[3-[3-(2-ethoxyphenyl)propanoylamino]phenyl]furan-2-carboxamide
CID 32708292
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86961723
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961613
(E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
CID 86961651
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961814
N-(3-ethylphenyl)-3-(2-methoxyphenyl)propanamide
CID 7699788
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961821
1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86962680

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide?
The IUPAC name of 3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide (CID 86961736) is 3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide?
The canonical SMILES for 3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide is CCOc1ccccc1CCC(=O)Nc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of 3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide?
The InChIKey is JOROYBBJGOUAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-2-27-22-9-4-3-7-19(22)10-11-23(25)24-20-8-5-6-18(16-20)17-28-21-12-14-26-15-13-21/h3-9,16,21H,2,10-15,17H2,1H3,(H,24,25).
What are the key properties of 3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide?
3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide has a molecular weight of 399.56 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide is sourced from PubChem (CID 86961736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).