3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide

C28H24N2O2 — CID 69353755

IUPAC3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide
SMILESCc1ccc(-c2cccc(C=CC(=O)Nc3ccc(Cc4cccc[n+]4[O-])cc3)c2)cc1
InChIInChI=1S/C28H24N2O2/c1-21-8-13-24(14-9-21)25-6-4-5-22(19-25)12-17-28(31)29-26-15-10-23(11-16-26)20-27-7-2-3-18-30(27)32/h2-19H,20H2,1H3,(H,29,31)
InChIKeyFTNDSIYRMKAJAE-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.54
Rot. Bonds6

About 3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide

3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide (PubChem CID 69353755) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide
PubChem CID69353755
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide
SMILESCc1ccc(-c2cccc(C=CC(=O)Nc3ccc(Cc4cccc[n+]4[O-])cc3)c2)cc1
InChIInChI=1S/C28H24N2O2/c1-21-8-13-24(14-9-21)25-6-4-5-22(19-25)12-17-28(31)29-26-15-10-23(11-16-26)20-27-7-2-3-18-30(27)32/h2-19H,20H2,1H3,(H,29,31)
InChIKeyFTNDSIYRMKAJAE-UHFFFAOYSA-N
XLogP5.54
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 18472227
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
(E)-N-(4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 126478080
N-methyl-3-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]benzamide
CID 38924103
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676
(E)-N-[4-(chloromethyl)phenyl]-3-phenylprop-2-enamide
CID 11231080
(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 46457220
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108766005
3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide
CID 173163114
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of 3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide (CID 69353755) is 3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide is Cc1ccc(-c2cccc(C=CC(=O)Nc3ccc(Cc4cccc[n+]4[O-])cc3)c2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is FTNDSIYRMKAJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-21-8-13-24(14-9-21)25-6-4-5-22(19-25)12-17-28(31)29-26-15-10-23(11-16-26)20-27-7-2-3-18-30(27)32/h2-19H,20H2,1H3,(H,29,31).
What are the key properties of 3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide?
3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 420.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 69353755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).