3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide

C23H22FN2O3+ — CID 176732514

IUPAC3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cc[n+](Cc3cccc(F)c3)cc2)cc1OC
InChIInChI=1S/C23H21FN2O3/c1-28-21-8-6-17(15-22(21)29-2)7-9-23(27)25-20-10-12-26(13-11-20)16-18-4-3-5-19(24)14-18/h3-15H,16H2,1-2H3/p+1
InChIKeyQOEIFKBUDHUWRG-UHFFFAOYSA-O
MW393.44 g/mol
LogP3.83
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide (PubChem CID 176732514) has the molecular formula C23H22FN2O3+ and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide
PubChem CID176732514
Molecular FormulaC23H22FN2O3+
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cc[n+](Cc3cccc(F)c3)cc2)cc1OC
InChIInChI=1S/C23H21FN2O3/c1-28-21-8-6-17(15-22(21)29-2)7-9-23(27)25-20-10-12-26(13-11-20)16-18-4-3-5-19(24)14-18/h3-15H,16H2,1-2H3/p+1
InChIKeyQOEIFKBUDHUWRG-UHFFFAOYSA-O
XLogP3.83
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 88960787
3-(3,4-dimethoxyphenyl)-N-[2-(3-fluorophenoxy)phenyl]prop-2-enamide
CID 75910605
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528
N-[4-(benzylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4045248
3-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyanilino)phenyl]prop-2-enamide
CID 3469016
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720
[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
CID 11222061

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide (CID 176732514) is 3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2cc[n+](Cc3cccc(F)c3)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide?
The InChIKey is QOEIFKBUDHUWRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21FN2O3/c1-28-21-8-6-17(15-22(21)29-2)7-9-23(27)25-20-10-12-26(13-11-20)16-18-4-3-5-19(24)14-18/h3-15H,16H2,1-2H3/p+1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide has a molecular weight of 393.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide is sourced from PubChem (CID 176732514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).