N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide

C21H24FN3O3 — CID 126252924

IUPACN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3/c1-27-19-13-18(25-9-3-4-10-25)20(28-2)12-16(19)14-23-24-21(26)11-15-5-7-17(22)8-6-15/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,24,26)/b23-14+
InChIKeyAVOXBIUUIHDXFS-OEAKJJBVSA-N
MW385.44 g/mol
LogP3.14
Rot. Bonds7

About N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126252924) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126252924
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3/c1-27-19-13-18(25-9-3-4-10-25)20(28-2)12-16(19)14-23-24-21(26)11-15-5-7-17(22)8-6-15/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,24,26)/b23-14+
InChIKeyAVOXBIUUIHDXFS-OEAKJJBVSA-N
XLogP3.14
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 126118156
N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 126107154
N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 137077195
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249967
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide
CID 126114114
2-(4-fluorophenyl)-N-[(E)-(4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 126242971
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 3525376
5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126118877
N-[(E)-(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249707
4-fluoro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3714352
2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid
CID 126091921

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126252924) is N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide is COc1cc(N2CCCC2)c(OC)cc1/C=N/NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is AVOXBIUUIHDXFS-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-27-19-13-18(25-9-3-4-10-25)20(28-2)12-16(19)14-23-24-21(26)11-15-5-7-17(22)8-6-15/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,24,26)/b23-14+.
What are the key properties of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 385.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126252924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).