N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide

C18H27NO4S — CID 55839780

IUPACN-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)NCc1ccc(OCC2CCCO2)c(OC)c1
InChIInChI=1S/C18H27NO4S/c1-3-9-24-13-18(20)19-11-14-6-7-16(17(10-14)21-2)23-12-15-5-4-8-22-15/h6-7,10,15H,3-5,8-9,11-13H2,1-2H3,(H,19,20)
InChIKeyISHFXUYERNMCJD-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.01
Rot. Bonds10

About N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide

N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide (PubChem CID 55839780) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide
PubChem CID55839780
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC NameN-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)NCc1ccc(OCC2CCCO2)c(OC)c1
InChIInChI=1S/C18H27NO4S/c1-3-9-24-13-18(20)19-11-14-6-7-16(17(10-14)21-2)23-12-15-5-4-8-22-15/h6-7,10,15H,3-5,8-9,11-13H2,1-2H3,(H,19,20)
InChIKeyISHFXUYERNMCJD-UHFFFAOYSA-N
XLogP3.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.01
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

2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 46466581
2-(4-tert-butylphenyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 55707193
N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-(2-methoxyphenyl)acetamide
CID 51726174
3-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]propanamide
CID 51728001
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
N-[3-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-oxopropyl]furan-2-carboxamide
CID 55707327
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46475593
3-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55708051
5-bromo-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 55708262
2,5-difluoro-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide
CID 42961589
N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrazine-2-carboxamide
CID 94025634
1-cyclohexyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]methanamine
CID 54804211

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide?
The IUPAC name of N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide (CID 55839780) is N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide.
What is the SMILES notation for N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide?
The canonical SMILES for N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide is CCCSCC(=O)NCc1ccc(OCC2CCCO2)c(OC)c1.
What is the InChIKey of N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide?
The InChIKey is ISHFXUYERNMCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-3-9-24-13-18(20)19-11-14-6-7-16(17(10-14)21-2)23-12-15-5-4-8-22-15/h6-7,10,15H,3-5,8-9,11-13H2,1-2H3,(H,19,20).
What are the key properties of N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide?
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide has a molecular weight of 353.48 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide is sourced from PubChem (CID 55839780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).