2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol

C22H36ClN3O2 — CID 142964681

IUPAC2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol
SMILESCCCCC(CC)CNC(=O)c1cc(/C=C/C(C)=N\NC)ccc1Cl.CCO
InChIInChI=1S/C20H30ClN3O.C2H6O/c1-5-7-8-16(6-2)14-23-20(25)18-13-17(11-12-19(18)21)10-9-15(3)24-22-4;1-2-3/h9-13,16,22H,5-8,14H2,1-4H3,(H,23,25);3H,2H2,1H3/b10-9+,24-15-;
InChIKeyIANCZMDWKTUPFY-LFHWIFINSA-N
MW410.00 g/mol
LogP4.89
Rot. Bonds10

About 2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol

2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol (PubChem CID 142964681) has the molecular formula C22H36ClN3O2 and a molecular weight of 410.00 g/mol. Its IUPAC name is 2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol.

Molecular Properties

Compound Name2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol
PubChem CID142964681
Molecular FormulaC22H36ClN3O2
Molecular Weight410.00 g/mol
Exact Mass409.25
IUPAC Name2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol
SMILESCCCCC(CC)CNC(=O)c1cc(/C=C/C(C)=N\NC)ccc1Cl.CCO
InChIInChI=1S/C20H30ClN3O.C2H6O/c1-5-7-8-16(6-2)14-23-20(25)18-13-17(11-12-19(18)21)10-9-15(3)24-22-4;1-2-3/h9-13,16,22H,5-8,14H2,1-4H3,(H,23,25);3H,2H2,1H3/b10-9+,24-15-;
InChIKeyIANCZMDWKTUPFY-LFHWIFINSA-N
XLogP4.89
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.00
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol?
The IUPAC name of 2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol (CID 142964681) is 2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol.
What is the SMILES notation for 2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol?
The canonical SMILES for 2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol is CCCCC(CC)CNC(=O)c1cc(/C=C/C(C)=N\NC)ccc1Cl.CCO.
What is the InChIKey of 2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol?
The InChIKey is IANCZMDWKTUPFY-LFHWIFINSA-N. The full InChI is InChI=1S/C20H30ClN3O.C2H6O/c1-5-7-8-16(6-2)14-23-20(25)18-13-17(11-12-19(18)21)10-9-15(3)24-22-4;1-2-3/h9-13,16,22H,5-8,14H2,1-4H3,(H,23,25);3H,2H2,1H3/b10-9+,24-15-;.
What are the key properties of 2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol?
2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol has a molecular weight of 410.00 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethylhexyl)-5-[(E,3Z)-3-(methylhydrazinylidene)but-1-enyl]benzamide;ethanol is sourced from PubChem (CID 142964681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).