(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide

C22H24ClN2O4+ — CID 9149941

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N[C@@H](C[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C22H23ClN2O4/c23-18-12-16(13-20-22(18)29-15-28-20)6-7-21(26)24-19(17-4-2-1-3-5-17)14-25-8-10-27-11-9-25/h1-7,12-13,19H,8-11,14-15H2,(H,24,26)/p+1/b7-6+/t19-/m0/s1
InChIKeyDPWBRFVYXLDGRD-GHOSXJJBSA-O
MW415.90 g/mol
LogP1.85
Rot. Bonds6

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide (PubChem CID 9149941) has the molecular formula C22H24ClN2O4+ and a molecular weight of 415.90 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
PubChem CID9149941
Molecular FormulaC22H24ClN2O4+
Molecular Weight415.90 g/mol
Exact Mass415.14
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N[C@@H](C[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C22H23ClN2O4/c23-18-12-16(13-20-22(18)29-15-28-20)6-7-21(26)24-19(17-4-2-1-3-5-17)14-25-8-10-27-11-9-25/h1-7,12-13,19H,8-11,14-15H2,(H,24,26)/p+1/b7-6+/t19-/m0/s1
InChIKeyDPWBRFVYXLDGRD-GHOSXJJBSA-O
XLogP1.85
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 51.85
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)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9148750
(E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149716
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 8937857
(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-propan-2-ylprop-2-enamide
CID 46817109
(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)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9368536
(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9150471
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
CID 9227583
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678064

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide (CID 9149941) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N[C@@H](C[NH+]1CCOCC1)c1ccccc1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
The InChIKey is DPWBRFVYXLDGRD-GHOSXJJBSA-O. The full InChI is InChI=1S/C22H23ClN2O4/c23-18-12-16(13-20-22(18)29-15-28-20)6-7-21(26)24-19(17-4-2-1-3-5-17)14-25-8-10-27-11-9-25/h1-7,12-13,19H,8-11,14-15H2,(H,24,26)/p+1/b7-6+/t19-/m0/s1.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide has a molecular weight of 415.90 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 9149941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).