N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

C22H27NO3S — CID 134049973

IUPACN-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCc1ccc(OCCN(C)C(=O)c2ccccc2SCC2CCCO2)cc1
InChIInChI=1S/C22H27NO3S/c1-17-9-11-18(12-10-17)26-15-13-23(2)22(24)20-7-3-4-8-21(20)27-16-19-6-5-14-25-19/h3-4,7-12,19H,5-6,13-16H2,1-2H3
InChIKeyZKSDQYZWFVVKAU-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.42
Rot. Bonds8

About N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (PubChem CID 134049973) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
PubChem CID134049973
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC NameN-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCc1ccc(OCCN(C)C(=O)c2ccccc2SCC2CCCO2)cc1
InChIInChI=1S/C22H27NO3S/c1-17-9-11-18(12-10-17)26-15-13-23(2)22(24)20-7-3-4-8-21(20)27-16-19-6-5-14-25-19/h3-4,7-12,19H,5-6,13-16H2,1-2H3
InChIKeyZKSDQYZWFVVKAU-UHFFFAOYSA-N
XLogP4.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 55543102
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55395647
N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111661892
N-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9400725
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178
N-[2-(2-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 46562523
[2-(N-methylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733083
[2-(N-methylanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733089
2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)benzamide
CID 131916616
(4-methoxyphenyl)-[1-[2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoyl]piperidin-4-yl]methanone
CID 33183550
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733413

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (CID 134049973) is N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is Cc1ccc(OCCN(C)C(=O)c2ccccc2SCC2CCCO2)cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The InChIKey is ZKSDQYZWFVVKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-17-9-11-18(12-10-17)26-15-13-23(2)22(24)20-7-3-4-8-21(20)27-16-19-6-5-14-25-19/h3-4,7-12,19H,5-6,13-16H2,1-2H3.
What are the key properties of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide has a molecular weight of 385.53 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 134049973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).