(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

C19H22N3O5+ — CID 9150471

IUPAC(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)N[C@@H](C[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C19H21N3O5/c23-18(8-6-16-7-9-19(27-16)22(24)25)20-17(15-4-2-1-3-5-15)14-21-10-12-26-13-11-21/h1-9,17H,10-14H2,(H,20,23)/p+1/b8-6+/t17-/m0/s1
InChIKeyYMNCIHLYGBJYDX-JKNJVXJCSA-O
MW372.40 g/mol
LogP0.97
Rot. Bonds7

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

(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 9150471) has the molecular formula C19H22N3O5+ and a molecular weight of 372.40 g/mol. Its IUPAC name is (E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID9150471
Molecular FormulaC19H22N3O5+
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)N[C@@H](C[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C19H21N3O5/c23-18(8-6-16-7-9-19(27-16)22(24)25)20-17(15-4-2-1-3-5-15)14-21-10-12-26-13-11-21/h1-9,17H,10-14H2,(H,20,23)/p+1/b8-6+/t17-/m0/s1
InChIKeyYMNCIHLYGBJYDX-JKNJVXJCSA-O
XLogP0.97
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 9149673
(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-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149941
(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
(E)-3-(3-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144458
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144488
4-chloro-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148310
1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
CID 8564132
(E)-N'-benzyl-3-(5-nitrofuran-2-yl)-N'-phenylprop-2-enehydrazide
CID 9075562
(E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144960
2-(2-chlorophenoxy)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9148972

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 9150471) is (E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])o1)N[C@@H](C[NH+]1CCOCC1)c1ccccc1.
What is the InChIKey of (E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is YMNCIHLYGBJYDX-JKNJVXJCSA-O. The full InChI is InChI=1S/C19H21N3O5/c23-18(8-6-16-7-9-19(27-16)22(24)25)20-17(15-4-2-1-3-5-15)14-21-10-12-26-13-11-21/h1-9,17H,10-14H2,(H,20,23)/p+1/b8-6+/t17-/m0/s1.
What are the key properties of (E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 372.40 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 9150471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).