(E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide

C22H26ClN2O2+ — CID 9149716

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H25ClN2O2/c1-17-7-8-18(15-20(17)23)9-10-22(26)24-21(19-5-3-2-4-6-19)16-25-11-13-27-14-12-25/h2-10,15,21H,11-14,16H2,1H3,(H,24,26)/p+1/b10-9+/t21-/m0/s1
InChIKeyFJMWAEQIOJNVDR-GLCJEOIMSA-O
MW385.92 g/mol
LogP2.43
Rot. Bonds6

About (E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide

(E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide (PubChem CID 9149716) has the molecular formula C22H26ClN2O2+ and a molecular weight of 385.92 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
PubChem CID9149716
Molecular FormulaC22H26ClN2O2+
Molecular Weight385.92 g/mol
Exact Mass385.17
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H25ClN2O2/c1-17-7-8-18(15-20(17)23)9-10-22(26)24-21(19-5-3-2-4-6-19)16-25-11-13-27-14-12-25/h2-10,15,21H,11-14,16H2,1H3,(H,24,26)/p+1/b10-9+/t21-/m0/s1
InChIKeyFJMWAEQIOJNVDR-GLCJEOIMSA-O
XLogP2.43
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.43
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-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9148750
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149941
(E)-3-(3-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144458
(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 9149673
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144488
(E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144960
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149533
2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9149088
(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9150471
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
4-chloro-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148310

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide (CID 9149716) is (E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
The InChIKey is FJMWAEQIOJNVDR-GLCJEOIMSA-O. The full InChI is InChI=1S/C22H25ClN2O2/c1-17-7-8-18(15-20(17)23)9-10-22(26)24-21(19-5-3-2-4-6-19)16-25-11-13-27-14-12-25/h2-10,15,21H,11-14,16H2,1H3,(H,24,26)/p+1/b10-9+/t21-/m0/s1.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide has a molecular weight of 385.92 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 9149716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).