3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide

C22H29ClN4O2S — CID 144799641

IUPAC3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide
SMILESC=N/C(=C(/C)SCC)c1ccc(OCc2c(Cl)cccc2NC)c(C)c1.NNC=O
InChIInChI=1S/C21H25ClN2OS.CH4N2O/c1-6-26-15(3)21(24-5)16-10-11-20(14(2)12-16)25-13-17-18(22)8-7-9-19(17)23-4;2-3-1-4/h7-12,23H,5-6,13H2,1-4H3;1H,2H2,(H,3,4)/b21-15-;
InChIKeyZQLPFUZMRKQKLD-XGRJIHFXSA-N
MW449.02 g/mol
LogP5.02
Rot. Bonds9

About 3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide

3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide (PubChem CID 144799641) has the molecular formula C22H29ClN4O2S and a molecular weight of 449.02 g/mol. Its IUPAC name is 3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide.

Molecular Properties

Compound Name3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide
PubChem CID144799641
Molecular FormulaC22H29ClN4O2S
Molecular Weight449.02 g/mol
Exact Mass448.17
IUPAC Name3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide
SMILESC=N/C(=C(/C)SCC)c1ccc(OCc2c(Cl)cccc2NC)c(C)c1.NNC=O
InChIInChI=1S/C21H25ClN2OS.CH4N2O/c1-6-26-15(3)21(24-5)16-10-11-20(14(2)12-16)25-13-17-18(22)8-7-9-19(17)23-4;2-3-1-4/h7-12,23H,5-6,13H2,1-4H3;1H,2H2,(H,3,4)/b21-15-;
InChIKeyZQLPFUZMRKQKLD-XGRJIHFXSA-N
XLogP5.02
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

formohydrazide;3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenol
CID 144784892
3-chloro-2-[(4-fluoro-2-methylphenoxy)methyl]-N-methylaniline
CID 144932971
3-chloro-2-[(2-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide
CID 144783928
3-chloro-2-[(3,6-dimethyl-2-pyridinyl)oxymethyl]-N-methylaniline;ethane;formohydrazide
CID 144784090
3-chloro-2-[(2,4-difluorophenoxy)methyl]-N-methylaniline;propanal
CID 144933012
2-[[4-(5-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-N,3-dimethylaniline;formohydrazide
CID 144772924
[3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenyl]-phenylmethanone
CID 144659514
cyclopropyl-[4-[[2-cyclopropyl-6-(methylamino)phenyl]methoxy]-3-methylphenyl]methanone;1-ethenyl-1-methylhydrazine
CID 144659539
1-amino-3-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]urea
CID 144785007
formohydrazide;1-[3-methoxy-2-[(2-methyl-4-prop-1-en-2-ylphenoxy)methyl]phenyl]-1-methylhydrazine
CID 144784769
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenol
CID 129110182

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide?
The IUPAC name of 3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide (CID 144799641) is 3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide.
What is the SMILES notation for 3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide?
The canonical SMILES for 3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide is C=N/C(=C(/C)SCC)c1ccc(OCc2c(Cl)cccc2NC)c(C)c1.NNC=O.
What is the InChIKey of 3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide?
The InChIKey is ZQLPFUZMRKQKLD-XGRJIHFXSA-N. The full InChI is InChI=1S/C21H25ClN2OS.CH4N2O/c1-6-26-15(3)21(24-5)16-10-11-20(14(2)12-16)25-13-17-18(22)8-7-9-19(17)23-4;2-3-1-4/h7-12,23H,5-6,13H2,1-4H3;1H,2H2,(H,3,4)/b21-15-;.
What are the key properties of 3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide?
3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide has a molecular weight of 449.02 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-[(Z)-2-ethylsulfanyl-1-(methylideneamino)prop-1-enyl]-2-methylphenoxy]methyl]-N-methylaniline;formohydrazide is sourced from PubChem (CID 144799641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).