(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide

C22H25N2O4+ — CID 9148750

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N[C@H](C[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C22H24N2O4/c25-22(9-7-17-6-8-20-21(14-17)28-16-27-20)23-19(18-4-2-1-3-5-18)15-24-10-12-26-13-11-24/h1-9,14,19H,10-13,15-16H2,(H,23,25)/p+1/b9-7+/t19-/m1/s1
InChIKeyOYJFCUJBVQGJMR-QRBZPYHOSA-O
MW381.45 g/mol
LogP1.20
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide (PubChem CID 9148750) has the molecular formula C22H25N2O4+ and a molecular weight of 381.45 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
PubChem CID9148750
Molecular FormulaC22H25N2O4+
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N[C@H](C[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C22H24N2O4/c25-22(9-7-17-6-8-20-21(14-17)28-16-27-20)23-19(18-4-2-1-3-5-18)15-24-10-12-26-13-11-24/h1-9,14,19H,10-13,15-16H2,(H,23,25)/p+1/b9-7+/t19-/m1/s1
InChIKeyOYJFCUJBVQGJMR-QRBZPYHOSA-O
XLogP1.20
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.20
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-(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-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
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide
CID 121176257
(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-(5-nitrofuran-2-yl)prop-2-enamide
CID 9150471
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide (CID 9148750) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)N[C@H](C[NH+]1CCOCC1)c1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
The InChIKey is OYJFCUJBVQGJMR-QRBZPYHOSA-O. The full InChI is InChI=1S/C22H24N2O4/c25-22(9-7-17-6-8-20-21(14-17)28-16-27-20)23-19(18-4-2-1-3-5-18)15-24-10-12-26-13-11-24/h1-9,14,19H,10-13,15-16H2,(H,23,25)/p+1/b9-7+/t19-/m1/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide has a molecular weight of 381.45 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 9148750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).