N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide

C23H20FN3O4 — CID 86809500

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C23H20FN3O4/c1-30-20-12-3-15(13-21(20)31-2)14-25-27-23(29)17-6-10-19(11-7-17)26-22(28)16-4-8-18(24)9-5-16/h3-14H,1-2H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyCRLGVHAVDKYJNP-AFUMVMLFSA-N
MW421.43 g/mol
LogP3.86
Rot. Bonds7

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide (PubChem CID 86809500) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
PubChem CID86809500
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C23H20FN3O4/c1-30-20-12-3-15(13-21(20)31-2)14-25-27-23(29)17-6-10-19(11-7-17)26-22(28)16-4-8-18(24)9-5-16/h3-14H,1-2H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyCRLGVHAVDKYJNP-AFUMVMLFSA-N
XLogP3.86
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
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-[4-[[(Z)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435606
[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6323018
4-[(4-fluorobenzoyl)amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 86809552
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5064739
N-[(3-fluorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693745
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 171135912
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
[4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1035543
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 8979924

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide (CID 86809500) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide?
The InChIKey is CRLGVHAVDKYJNP-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-30-20-12-3-15(13-21(20)31-2)14-25-27-23(29)17-6-10-19(11-7-17)26-22(28)16-4-8-18(24)9-5-16/h3-14H,1-2H3,(H,26,28)(H,27,29)/b25-14+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide has a molecular weight of 421.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 86809500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).