3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide

C21H23NO3S — CID 143106368

IUPAC3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide
SMILESCC#CC(CC(=O)NSC)c1ccc(OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23NO3S/c1-4-5-18(14-21(23)22-26-3)17-8-12-20(13-9-17)25-15-16-6-10-19(24-2)11-7-16/h6-13,18H,14-15H2,1-3H3,(H,22,23)
InChIKeyVIKDAMCTFIDOKW-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.17
Rot. Bonds8

About 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide

3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide (PubChem CID 143106368) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide
PubChem CID143106368
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide
SMILESCC#CC(CC(=O)NSC)c1ccc(OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23NO3S/c1-4-5-18(14-21(23)22-26-3)17-8-12-20(13-9-17)25-15-16-6-10-19(24-2)11-7-16/h6-13,18H,14-15H2,1-3H3,(H,22,23)
InChIKeyVIKDAMCTFIDOKW-UHFFFAOYSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239
(4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one
CID 134501881
3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 59132653
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704
(3S)-3-[4-[[1-(2,2-dimethylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133187
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide?
The IUPAC name of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide (CID 143106368) is 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide is CC#CC(CC(=O)NSC)c1ccc(OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide?
The InChIKey is VIKDAMCTFIDOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-4-5-18(14-21(23)22-26-3)17-8-12-20(13-9-17)25-15-16-6-10-19(24-2)11-7-16/h6-13,18H,14-15H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide?
3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide has a molecular weight of 369.49 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide is sourced from PubChem (CID 143106368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).