N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide

C20H19N3O5 — CID 1100503

IUPACN-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(=C/c1ccccc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O5/c24-19(16-6-8-17(9-7-16)23(26)27)21-18(14-15-4-2-1-3-5-15)20(25)22-10-12-28-13-11-22/h1-9,14H,10-13H2,(H,21,24)/b18-14+
InChIKeyUHJKDPMDPUKDMX-NBVRZTHBSA-N
MW381.39 g/mol
LogP2.22
Rot. Bonds5

About N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide

N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 1100503) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID1100503
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC NameN-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(=C/c1ccccc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O5/c24-19(16-6-8-17(9-7-16)23(26)27)21-18(14-15-4-2-1-3-5-15)20(25)22-10-12-28-13-11-22/h1-9,14H,10-13H2,(H,21,24)/b18-14+
InChIKeyUHJKDPMDPUKDMX-NBVRZTHBSA-N
XLogP2.22
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

(S)-Ethyl 2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
Morpholino(4-nitrophenyl)methanone
CID 220838
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-(morpholin-4-yl)benzamide
CID 11501571
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 157049312
N'-(morpholin-4-ylacetyl)-4-nitrobenzohydrazide
CID 3793088
(4-Nitrophenyl)[4-(propan-2-yl)piperazin-1-yl]methanone
CID 764416
N,N'-bis(p-nitrobenzoyl)ethylenediamine
CID 2134211
N-[2-(4-morpholinylcarbonyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2211921
N-[2-(morpholin-4-yl)ethyl]-4-(pentanoylamino)benzamide
CID 2212314
N-[(E)-2-bromo-2-phenyl-1-(piperidine-1-carbonyl)vinyl]-4-nitro-benzamide
CID 3002807
N-[(E)-2-bromo-2-(2-fluorophenyl)-1-(piperidine-1-carbonyl)vinyl]-4-nitro-benzamide
CID 3002808

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide (CID 1100503) is N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide is O=C(N/C(=C/c1ccccc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is UHJKDPMDPUKDMX-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-19(16-6-8-17(9-7-16)23(26)27)21-18(14-15-4-2-1-3-5-15)20(25)22-10-12-28-13-11-22/h1-9,14H,10-13H2,(H,21,24)/b18-14+.
What are the key properties of N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide?
N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 381.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1100503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).