N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide

C21H25ClN2O2S — CID 110525229

IUPACN-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide
SMILESCCCCOc1cccc(/C=N\NC(=O)Cc2cc(Cl)ccc2SCC)c1
InChIInChI=1S/C21H25ClN2O2S/c1-3-5-11-26-19-8-6-7-16(12-19)15-23-24-21(25)14-17-13-18(22)9-10-20(17)27-4-2/h6-10,12-13,15H,3-5,11,14H2,1-2H3,(H,24,25)/b23-15-
InChIKeyVEQMGFSJRITSDX-HAHDFKILSA-N
MW404.96 g/mol
LogP5.32
Rot. Bonds10

About N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide

N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide (PubChem CID 110525229) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide
PubChem CID110525229
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC NameN-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide
SMILESCCCCOc1cccc(/C=N\NC(=O)Cc2cc(Cl)ccc2SCC)c1
InChIInChI=1S/C21H25ClN2O2S/c1-3-5-11-26-19-8-6-7-16(12-19)15-23-24-21(25)14-17-13-18(22)9-10-20(17)27-4-2/h6-10,12-13,15H,3-5,11,14H2,1-2H3,(H,24,25)/b23-15-
InChIKeyVEQMGFSJRITSDX-HAHDFKILSA-N
XLogP5.32
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 110525171
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 110340461
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874809
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 110525270
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136874791
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 110525257
2,4-dichloro-N-[(E)-(3-propoxyphenyl)methylideneamino]benzamide
CID 110340424
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 110525209
1-(3-chlorophenyl)-3-[(Z)-(3-propoxyphenyl)methylideneamino]urea
CID 110536997
N'-[(3-butoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3365224
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 110525145

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide (CID 110525229) is N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide is CCCCOc1cccc(/C=N\NC(=O)Cc2cc(Cl)ccc2SCC)c1.
What is the InChIKey of N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide?
The InChIKey is VEQMGFSJRITSDX-HAHDFKILSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-3-5-11-26-19-8-6-7-16(12-19)15-23-24-21(25)14-17-13-18(22)9-10-20(17)27-4-2/h6-10,12-13,15H,3-5,11,14H2,1-2H3,(H,24,25)/b23-15-.
What are the key properties of N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide?
N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide has a molecular weight of 404.96 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-butoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 110525229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).