N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide

C17H17FN2O3 — CID 3543843

IUPACN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
SMILESCOc1ccc(C(C)=NNC(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H17FN2O3/c1-11(13-6-9-15(22-2)16(10-13)23-3)19-20-17(21)12-4-7-14(18)8-5-12/h4-10H,1-3H3,(H,20,21)
InChIKeyPPFADJJBTLAVGS-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.00
Rot. Bonds5

About N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide

N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide (PubChem CID 3543843) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
PubChem CID3543843
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
SMILESCOc1ccc(C(C)=NNC(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H17FN2O3/c1-11(13-6-9-15(22-2)16(10-13)23-3)19-20-17(21)12-4-7-14(18)8-5-12/h4-10H,1-3H3,(H,20,21)
InChIKeyPPFADJJBTLAVGS-UHFFFAOYSA-N
XLogP3.00
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
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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Related Compounds

4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-ethoxybenzamide
CID 6180657
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 9016645
3,4-dimethoxy-N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]benzamide
CID 6180512
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3,4-dimethoxybenzamide
CID 8826178
diethyl-[[5-[(Z)-N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl]azanium
CID 9016644
5-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-2-methoxybenzamide
CID 4550766
N-[1-(2,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 78596498
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 5336811
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]furan-2-carboxamide
CID 760187
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402037

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide (CID 3543843) is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide is COc1ccc(C(C)=NNC(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide?
The InChIKey is PPFADJJBTLAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-11(13-6-9-15(22-2)16(10-13)23-3)19-20-17(21)12-4-7-14(18)8-5-12/h4-10H,1-3H3,(H,20,21).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide?
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide has a molecular weight of 316.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 3543843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).