(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide

C17H22Cl3N2O2+ — CID 7031946

IUPAC(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide
SMILESC[C@H]1C[NH+]([C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)C[C@H](C)O1
InChIInChI=1S/C17H21Cl3N2O2/c1-12-10-22(11-13(2)24-12)16(17(18,19)20)21-15(23)9-8-14-6-4-3-5-7-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,21,23)/p+1/b9-8+/t12-,13-,16-/m0/s1
InChIKeyKLADKBTYRMALAX-CTEHBZJOSA-O
MW392.73 g/mol
LogP2.20
Rot. Bonds4

About (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide

(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide (PubChem CID 7031946) has the molecular formula C17H22Cl3N2O2+ and a molecular weight of 392.73 g/mol. Its IUPAC name is (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide
PubChem CID7031946
Molecular FormulaC17H22Cl3N2O2+
Molecular Weight392.73 g/mol
Exact Mass391.07
IUPAC Name(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide
SMILESC[C@H]1C[NH+]([C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)C[C@H](C)O1
InChIInChI=1S/C17H21Cl3N2O2/c1-12-10-22(11-13(2)24-12)16(17(18,19)20)21-15(23)9-8-14-6-4-3-5-7-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,21,23)/p+1/b9-8+/t12-,13-,16-/m0/s1
InChIKeyKLADKBTYRMALAX-CTEHBZJOSA-O
XLogP2.20
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.73
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3-phenylprop-2-enamide
CID 60533436
(Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide
CID 21177407
3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide
CID 5049982
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide
CID 3096947
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 7024671
(Z)-3-phenyl-N-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 21177421
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide (CID 7031946) is (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide is C[C@H]1C[NH+]([C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)C[C@H](C)O1.
What is the InChIKey of (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide?
The InChIKey is KLADKBTYRMALAX-CTEHBZJOSA-O. The full InChI is InChI=1S/C17H21Cl3N2O2/c1-12-10-22(11-13(2)24-12)16(17(18,19)20)21-15(23)9-8-14-6-4-3-5-7-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,21,23)/p+1/b9-8+/t12-,13-,16-/m0/s1.
What are the key properties of (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide?
(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide has a molecular weight of 392.73 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 7031946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).