(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide

C22H26FN2O2+ — CID 9143426

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1F
InChIInChI=1S/C22H25FN2O2/c1-27-21-10-8-17(14-20(21)23)9-11-22(26)24-15-18-6-2-3-7-19(18)16-25-12-4-5-13-25/h2-3,6-11,14H,4-5,12-13,15-16H2,1H3,(H,24,26)/p+1/b11-9+
InChIKeyOXTMUFIYRSVXNI-PKNBQFBNSA-O
MW369.46 g/mol
LogP2.34
Rot. Bonds7

About (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 9143426) has the molecular formula C22H26FN2O2+ and a molecular weight of 369.46 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID9143426
Molecular FormulaC22H26FN2O2+
Molecular Weight369.46 g/mol
Exact Mass369.20
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1F
InChIInChI=1S/C22H25FN2O2/c1-27-21-10-8-17(14-20(21)23)9-11-22(26)24-15-18-6-2-3-7-19(18)16-25-12-4-5-13-25/h2-3,6-11,14H,4-5,12-13,15-16H2,1H3,(H,24,26)/p+1/b11-9+
InChIKeyOXTMUFIYRSVXNI-PKNBQFBNSA-O
XLogP2.34
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481568
(E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8969655
(E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8968951
(E)-3-(1,3-benzodioxol-5-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969012
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480
(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 16610205
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103598566
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]naphthalene-2-carboxamide
CID 9142487
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
CID 103598424
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 9143426) is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is OXTMUFIYRSVXNI-PKNBQFBNSA-O. The full InChI is InChI=1S/C22H25FN2O2/c1-27-21-10-8-17(14-20(21)23)9-11-22(26)24-15-18-6-2-3-7-19(18)16-25-12-4-5-13-25/h2-3,6-11,14H,4-5,12-13,15-16H2,1H3,(H,24,26)/p+1/b11-9+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 369.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 9143426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).