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

C22H26FN2O3+ — CID 9481568

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1F
InChIInChI=1S/C22H25FN2O3/c1-27-21-8-6-17(14-20(21)23)7-9-22(26)24-15-18-4-2-3-5-19(18)16-25-10-12-28-13-11-25/h2-9,14H,10-13,15-16H2,1H3,(H,24,26)/p+1/b9-7+
InChIKeySMJYYSTYPMYEEV-VQHVLOKHSA-O
MW385.46 g/mol
LogP1.58
Rot. Bonds7

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

(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 9481568) has the molecular formula C22H26FN2O3+ and a molecular weight of 385.46 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID9481568
Molecular FormulaC22H26FN2O3+
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1F
InChIInChI=1S/C22H25FN2O3/c1-27-21-8-6-17(14-20(21)23)7-9-22(26)24-15-18-4-2-3-5-19(18)16-25-10-12-28-13-11-25/h2-9,14H,10-13,15-16H2,1H3,(H,24,26)/p+1/b9-7+
InChIKeySMJYYSTYPMYEEV-VQHVLOKHSA-O
XLogP1.58
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481446
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480
(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-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481514
(E)-3-(1,3-benzodioxol-5-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969012
2-(2,4-dimethoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 9481630
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849127
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55899935
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide (CID 9481568) is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is SMJYYSTYPMYEEV-VQHVLOKHSA-O. The full InChI is InChI=1S/C22H25FN2O3/c1-27-21-8-6-17(14-20(21)23)7-9-22(26)24-15-18-4-2-3-5-19(18)16-25-10-12-28-13-11-25/h2-9,14H,10-13,15-16H2,1H3,(H,24,26)/p+1/b9-7+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 385.46 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 9481568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).