N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide

C18H20N2O4S — CID 8647928

IUPACN-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CN(C)C(=O)COc2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C18H20N2O4S/c1-13-10-15(6-9-17(13)20(22)23)24-12-18(21)19(2)11-14-4-7-16(25-3)8-5-14/h4-10H,11-12H2,1-3H3
InChIKeyWCRQTSLCGPBKBF-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.66
Rot. Bonds7

About N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide

N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 8647928) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID8647928
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CN(C)C(=O)COc2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C18H20N2O4S/c1-13-10-15(6-9-17(13)20(22)23)24-12-18(21)19(2)11-14-4-7-16(25-3)8-5-14/h4-10H,11-12H2,1-3H3
InChIKeyWCRQTSLCGPBKBF-UHFFFAOYSA-N
XLogP3.66
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
CID 48845505
N-(2,6-dimethylphenyl)-2-[methyl-[2-(3-methyl-4-nitrophenoxy)acetyl]amino]acetamide
CID 8647866
N-[(4-ethylphenyl)methyl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
CID 60608890
N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880497
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8647935
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
N-[(4-bromophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 30381222
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
2-(2-methoxyphenoxy)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 78771599
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8647895
2-(3-methyl-4-nitrophenoxy)-1-(2-methylphenyl)ethanone
CID 60973116

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 8647928) is N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CN(C)C(=O)COc2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is WCRQTSLCGPBKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-13-10-15(6-9-17(13)20(22)23)24-12-18(21)19(2)11-14-4-7-16(25-3)8-5-14/h4-10H,11-12H2,1-3H3.
What are the key properties of N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide?
N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 360.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 8647928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).