N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide

C25H23FN2O2 — CID 143784189

IUPACN-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide
SMILESCCc1cc(C(=O)/N=C(\N)c2ccc(C(C)=O)c(F)c2)ccc1-c1ccccc1C
InChIInChI=1S/C25H23FN2O2/c1-4-17-13-19(10-12-22(17)20-8-6-5-7-15(20)2)25(30)28-24(27)18-9-11-21(16(3)29)23(26)14-18/h5-14H,4H2,1-3H3,(H2,27,28,30)
InChIKeyCGCYJSXEWCKZHS-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.11
Rot. Bonds5

About N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide

N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide (PubChem CID 143784189) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide
PubChem CID143784189
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC NameN-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide
SMILESCCc1cc(C(=O)/N=C(\N)c2ccc(C(C)=O)c(F)c2)ccc1-c1ccccc1C
InChIInChI=1S/C25H23FN2O2/c1-4-17-13-19(10-12-22(17)20-8-6-5-7-15(20)2)25(30)28-24(27)18-9-11-21(16(3)29)23(26)14-18/h5-14H,4H2,1-3H3,(H2,27,28,30)
InChIKeyCGCYJSXEWCKZHS-UHFFFAOYSA-N
XLogP5.11
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide?
The IUPAC name of N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide (CID 143784189) is N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide.
What is the SMILES notation for N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide?
The canonical SMILES for N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide is CCc1cc(C(=O)/N=C(\N)c2ccc(C(C)=O)c(F)c2)ccc1-c1ccccc1C.
What is the InChIKey of N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide?
The InChIKey is CGCYJSXEWCKZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-4-17-13-19(10-12-22(17)20-8-6-5-7-15(20)2)25(30)28-24(27)18-9-11-21(16(3)29)23(26)14-18/h5-14H,4H2,1-3H3,(H2,27,28,30).
What are the key properties of N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide?
N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide has a molecular weight of 402.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetyl-3-fluorophenyl)-aminomethylidene]-3-ethyl-4-(2-methylphenyl)benzamide is sourced from PubChem (CID 143784189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).