N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate

C19H25NO4S — CID 144933812

IUPACN-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate
SMILESCCc1cccc(N(C)O)c1COc1ccc(S)cc1C.COC=O
InChIInChI=1S/C17H21NO2S.C2H4O2/c1-4-13-6-5-7-16(18(3)19)15(13)11-20-17-9-8-14(21)10-12(17)2;1-4-2-3/h5-10,19,21H,4,11H2,1-3H3;2H,1H3
InChIKeySJWVKWCDLRKYLG-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.04
Rot. Bonds6

About N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate

N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate (PubChem CID 144933812) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate.

Molecular Properties

Compound NameN-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate
PubChem CID144933812
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC NameN-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate
SMILESCCc1cccc(N(C)O)c1COc1ccc(S)cc1C.COC=O
InChIInChI=1S/C17H21NO2S.C2H4O2/c1-4-13-6-5-7-16(18(3)19)15(13)11-20-17-9-8-14(21)10-12(17)2;1-4-2-3/h5-10,19,21H,4,11H2,1-3H3;2H,1H3
InChIKeySJWVKWCDLRKYLG-UHFFFAOYSA-N
XLogP4.04
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589342
N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 129038909
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethylphenyl]-N-hydroxycarbamate
CID 129038689
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
CID 129038801
N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
CID 144932627
N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
CID 144932724
4-[(2-fluoro-6-methoxyphenyl)methoxy]-3-methylbenzenethiol
CID 144861297
methyl N-[3-ethyl-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587848
methyl N-[2-[[2-(difluoromethyl)-4-sulfanylphenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 144933539
N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-methylpropanamide
CID 129039032
1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-1-methylhydrazine
CID 129109901
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate?
The IUPAC name of N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate (CID 144933812) is N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate.
What is the SMILES notation for N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate?
The canonical SMILES for N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate is CCc1cccc(N(C)O)c1COc1ccc(S)cc1C.COC=O.
What is the InChIKey of N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate?
The InChIKey is SJWVKWCDLRKYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S.C2H4O2/c1-4-13-6-5-7-16(18(3)19)15(13)11-20-17-9-8-14(21)10-12(17)2;1-4-2-3/h5-10,19,21H,4,11H2,1-3H3;2H,1H3.
What are the key properties of N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate?
N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate has a molecular weight of 363.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate is sourced from PubChem (CID 144933812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).