(E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide

C24H31N2O4+ — CID 9144960

IUPAC(E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C24H30N2O4/c1-18-4-7-20(8-5-18)23(17-26-10-12-30-13-11-26)25-24(27)9-6-19-14-21(28-2)16-22(15-19)29-3/h4-9,14-16,23H,10-13,17H2,1-3H3,(H,25,27)/p+1/b9-6+/t23-/m0/s1
InChIKeyVUHZHLUURQRFGS-CJHOVAGGSA-O
MW411.52 g/mol
LogP1.80
Rot. Bonds8

About (E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide

(E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide (PubChem CID 9144960) has the molecular formula C24H31N2O4+ and a molecular weight of 411.52 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
PubChem CID9144960
Molecular FormulaC24H31N2O4+
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C24H30N2O4/c1-18-4-7-20(8-5-18)23(17-26-10-12-30-13-11-26)25-24(27)9-6-19-14-21(28-2)16-22(15-19)29-3/h4-9,14-16,23H,10-13,17H2,1-3H3,(H,25,27)/p+1/b9-6+/t23-/m0/s1
InChIKeyVUHZHLUURQRFGS-CJHOVAGGSA-O
XLogP1.80
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144488
(E)-3-(3-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144458
(E)-3-(3,5-dimethoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9091058
(E)-3-(3,5-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)propyl]prop-2-enamide
CID 18090461
(E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149716
(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 9149673
methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate
CID 9144686
(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
2-(4-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144440
(E)-N-[1-(4-methylphenyl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55338673
4-methoxy-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148385

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide (CID 9144960) is (E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide is COc1cc(/C=C/C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide?
The InChIKey is VUHZHLUURQRFGS-CJHOVAGGSA-O. The full InChI is InChI=1S/C24H30N2O4/c1-18-4-7-20(8-5-18)23(17-26-10-12-30-13-11-26)25-24(27)9-6-19-14-21(28-2)16-22(15-19)29-3/h4-9,14-16,23H,10-13,17H2,1-3H3,(H,25,27)/p+1/b9-6+/t23-/m0/s1.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide?
(E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide has a molecular weight of 411.52 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide is sourced from PubChem (CID 9144960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).