(E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide

C22H26FN2O+ — CID 8968951

IUPAC(E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C22H25FN2O/c23-21-10-6-7-18(15-21)11-12-22(26)24-16-19-8-2-3-9-20(19)17-25-13-4-1-5-14-25/h2-3,6-12,15H,1,4-5,13-14,16-17H2,(H,24,26)/p+1/b12-11+
InChIKeyFPKDKHZPDWICND-VAWYXSNFSA-O
MW353.46 g/mol
LogP2.72
Rot. Bonds6

About (E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 8968951) has the molecular formula C22H26FN2O+ and a molecular weight of 353.46 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID8968951
Molecular FormulaC22H26FN2O+
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C22H25FN2O/c23-21-10-6-7-18(15-21)11-12-22(26)24-16-19-8-2-3-9-20(19)17-25-13-4-1-5-14-25/h2-3,6-12,15H,1,4-5,13-14,16-17H2,(H,24,26)/p+1/b12-11+
InChIKeyFPKDKHZPDWICND-VAWYXSNFSA-O
XLogP2.72
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143426
(E)-3-(1,3-benzodioxol-5-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969012
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781
(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 98732284
(E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8969655
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481568
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
(E)-3-(3-bromophenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 7924760
(E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481446
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9033840
(E)-3-(3-fluorophenyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 8743644
N-(2-amino-2-oxoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 78911945

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 8968951) is (E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1cccc(F)c1)NCc1ccccc1C[NH+]1CCCCC1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is FPKDKHZPDWICND-VAWYXSNFSA-O. The full InChI is InChI=1S/C22H25FN2O/c23-21-10-6-7-18(15-21)11-12-22(26)24-16-19-8-2-3-9-20(19)17-25-13-4-1-5-14-25/h2-3,6-12,15H,1,4-5,13-14,16-17H2,(H,24,26)/p+1/b12-11+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 353.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 8968951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).