3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide

C25H24Cl2FN3O2 — CID 83290831

IUPAC3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2cccc(Cl)c2)c(OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C25H24Cl2FN3O2/c1-3-31(4-2)20-12-11-18(15-29-30-25(32)17-7-5-8-19(26)13-17)24(14-20)33-16-21-22(27)9-6-10-23(21)28/h5-15H,3-4,16H2,1-2H3,(H,30,32)/b29-15+
InChIKeyJRGUQALODRFQFL-WKULSOCRSA-N
MW488.39 g/mol
LogP6.32
Rot. Bonds9

About 3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide

3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide (PubChem CID 83290831) has the molecular formula C25H24Cl2FN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide
PubChem CID83290831
Molecular FormulaC25H24Cl2FN3O2
Molecular Weight488.39 g/mol
Exact Mass487.12
IUPAC Name3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2cccc(Cl)c2)c(OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C25H24Cl2FN3O2/c1-3-31(4-2)20-12-11-18(15-29-30-25(32)17-7-5-8-19(26)13-17)24(14-20)33-16-21-22(27)9-6-10-23(21)28/h5-15H,3-4,16H2,1-2H3,(H,30,32)/b29-15+
InChIKeyJRGUQALODRFQFL-WKULSOCRSA-N
XLogP6.32
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 56.32
H-Bond Donors ≤ 51
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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Related Compounds

3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126069233
1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551784
3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3560997
3-chloro-N-[(2-methoxyphenyl)methylideneamino]benzamide
CID 913510
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 126110168
2-(2-chlorophenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135560550
3-chloro-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]benzamide
CID 5407459
4-(diethylamino)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576771
4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 135716285
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(dimethylamino)benzamide
CID 135982653
N-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N'-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]oxamide
CID 21214226
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-methoxybenzamide
CID 139078702

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide (CID 83290831) is 3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide is CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(Cl)c2)c(OCc2c(F)cccc2Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide?
The InChIKey is JRGUQALODRFQFL-WKULSOCRSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O2/c1-3-31(4-2)20-12-11-18(15-29-30-25(32)17-7-5-8-19(26)13-17)24(14-20)33-16-21-22(27)9-6-10-23(21)28/h5-15H,3-4,16H2,1-2H3,(H,30,32)/b29-15+.
What are the key properties of 3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide?
3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide has a molecular weight of 488.39 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 83290831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).