3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide

C23H22FN3O3 — CID 110512156

IUPAC3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2cccc(N)c2)ccc1OCc1ccccc1F
InChIInChI=1S/C23H22FN3O3/c1-2-29-22-12-16(14-26-27-23(28)17-7-5-8-19(25)13-17)10-11-21(22)30-15-18-6-3-4-9-20(18)24/h3-14H,2,15,25H2,1H3,(H,27,28)/b26-14-
InChIKeyIFBBASNHRMSFPT-WGARJPEWSA-N
MW407.45 g/mol
LogP4.15
Rot. Bonds8

About 3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide

3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 110512156) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID110512156
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2cccc(N)c2)ccc1OCc1ccccc1F
InChIInChI=1S/C23H22FN3O3/c1-2-29-22-12-16(14-26-27-23(28)17-7-5-8-19(25)13-17)10-11-21(22)30-15-18-6-3-4-9-20(18)24/h3-14H,2,15,25H2,1H3,(H,27,28)/b26-14-
InChIKeyIFBBASNHRMSFPT-WGARJPEWSA-N
XLogP4.15
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]benzamide
CID 110512153
2-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110509220
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126317283
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]pentanamide
CID 110506813
N'-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 8930776
3-ethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126326419
3-ethoxy-N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126322808
3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126336688
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94829935
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4258578
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126325507

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 110512156) is 3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is CCOc1cc(/C=N\NC(=O)c2cccc(N)c2)ccc1OCc1ccccc1F.
What is the InChIKey of 3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is IFBBASNHRMSFPT-WGARJPEWSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-2-29-22-12-16(14-26-27-23(28)17-7-5-8-19(25)13-17)10-11-21(22)30-15-18-6-3-4-9-20(18)24/h3-14H,2,15,25H2,1H3,(H,27,28)/b26-14-.
What are the key properties of 3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 407.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 110512156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).