(E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide

C15H15N2O+ — CID 5476280

IUPAC(E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide
SMILESC[n+]1cccc(/C=C/C(=O)Nc2ccccc2)c1
InChIInChI=1S/C15H14N2O/c1-17-11-5-6-13(12-17)9-10-15(18)16-14-7-3-2-4-8-14/h2-12H,1H3/p+1/b10-9+
InChIKeyRVPPAVZBHGHYOB-MDZDMXLPSA-O
MW239.30 g/mol
LogP2.16
Rot. Bonds3

About (E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide

(E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide (PubChem CID 5476280) has the molecular formula C15H15N2O+ and a molecular weight of 239.30 g/mol. Its IUPAC name is (E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide
PubChem CID5476280
Molecular FormulaC15H15N2O+
Molecular Weight239.30 g/mol
Exact Mass239.12
IUPAC Name(E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide
SMILESC[n+]1cccc(/C=C/C(=O)Nc2ccccc2)c1
InChIInChI=1S/C15H14N2O/c1-17-11-5-6-13(12-17)9-10-15(18)16-14-7-3-2-4-8-14/h2-12H,1H3/p+1/b10-9+
InChIKeyRVPPAVZBHGHYOB-MDZDMXLPSA-O
XLogP2.16
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
(2E,5E)-4-oxo-N,6-diphenylhexa-2,5-dienamide
CID 59467578
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
(E)-3-[4-(methylsulfamoyl)phenyl]-N-phenylprop-2-enamide
CID 51280623
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
(Z)-N-phenylbut-2-enamide
CID 59909226
N-[4-(acetylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 884609

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide (CID 5476280) is (E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide is C[n+]1cccc(/C=C/C(=O)Nc2ccccc2)c1.
What is the InChIKey of (E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide?
The InChIKey is RVPPAVZBHGHYOB-MDZDMXLPSA-O. The full InChI is InChI=1S/C15H14N2O/c1-17-11-5-6-13(12-17)9-10-15(18)16-14-7-3-2-4-8-14/h2-12H,1H3/p+1/b10-9+.
What are the key properties of (E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide?
(E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide has a molecular weight of 239.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 5476280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).