2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide

C18H27NO2S — CID 71113758

IUPAC2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide
SMILESCC(C)(SCC1CCOCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H27NO2S/c1-18(2,22-14-16-9-12-21-13-10-16)17(20)19-11-8-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,20)
InChIKeyRVAAPMPPJYDROX-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.28
Rot. Bonds7

About 2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide

2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide (PubChem CID 71113758) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide
PubChem CID71113758
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide
SMILESCC(C)(SCC1CCOCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H27NO2S/c1-18(2,22-14-16-9-12-21-13-10-16)17(20)19-11-8-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,20)
InChIKeyRVAAPMPPJYDROX-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 71525164
2-amino-N-[2-(oxan-4-yl)ethyl]-2-phenylpropanamide;hydrochloride
CID 120588866
4-(oxan-4-ylmethylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 72889045
(2S)-2-amino-N-[2-(oxan-4-yl)ethyl]-3-phenylpropanamide
CID 119290183
2-amino-2-methyl-N-(2-phenylethyl)butanamide
CID 73062281
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963810
2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid
CID 62386554
1-[(2R)-2-hydroxy-2-methyl-4-phenylbutyl]-3-(oxan-4-yl)urea
CID 100676097
2-[4-[2-[[2-(oxan-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255584
2,2-dimethyl-N-(3-methylbutyl)-N'-(2-phenylethyl)propanediamide
CID 108963827
N-(2-phenylethyl)oxan-4-amine;hydrochloride
CID 71299312
N-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-3-(oxan-4-yl)propanamide
CID 110001751

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide?
The IUPAC name of 2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide (CID 71113758) is 2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for 2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide is CC(C)(SCC1CCOCC1)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide?
The InChIKey is RVAAPMPPJYDROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-18(2,22-14-16-9-12-21-13-10-16)17(20)19-11-8-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide?
2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide has a molecular weight of 321.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 71113758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).