2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide

C22H19ClFN3O2 — CID 6872742

IUPAC2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CNc1ccccc1)N/N=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C22H19ClFN3O2/c23-20-12-17(8-11-21(20)29-15-16-6-9-18(24)10-7-16)13-26-27-22(28)14-25-19-4-2-1-3-5-19/h1-13,25H,14-15H2,(H,27,28)/b26-13+
InChIKeyAVBHWTXJMBVJMA-LGJNPRDNSA-N
MW411.86 g/mol
LogP4.62
Rot. Bonds8

About 2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 6872742) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID6872742
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CNc1ccccc1)N/N=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C22H19ClFN3O2/c23-20-12-17(8-11-21(20)29-15-16-6-9-18(24)10-7-16)13-26-27-22(28)14-25-19-4-2-1-3-5-19/h1-13,25H,14-15H2,(H,27,28)/b26-13+
InChIKeyAVBHWTXJMBVJMA-LGJNPRDNSA-N
XLogP4.62
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.62
H-Bond Donors ≤ 52
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-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 6872742) is 2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CNc1ccccc1)N/N=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is AVBHWTXJMBVJMA-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c23-20-12-17(8-11-21(20)29-15-16-6-9-18(24)10-7-16)13-26-27-22(28)14-25-19-4-2-1-3-5-19/h1-13,25H,14-15H2,(H,27,28)/b26-13+.
What are the key properties of 2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 411.86 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6872742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).