(E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide

C19H18BrN3O4 — CID 17220767

IUPAC(E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCOCC2)c(Br)c1
InChIInChI=1S/C19H18BrN3O4/c20-17-13-15(5-6-18(17)22-8-10-27-11-9-22)21-19(24)7-4-14-2-1-3-16(12-14)23(25)26/h1-7,12-13H,8-11H2,(H,21,24)/b7-4+
InChIKeyKXJYZHDWSYTIDE-QPJJXVBHSA-N
MW432.27 g/mol
LogP3.85
Rot. Bonds5

About (E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17220767) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is (E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17220767
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name(E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCOCC2)c(Br)c1
InChIInChI=1S/C19H18BrN3O4/c20-17-13-15(5-6-18(17)22-8-10-27-11-9-22)21-19(24)7-4-14-2-1-3-16(12-14)23(25)26/h1-7,12-13H,8-11H2,(H,21,24)/b7-4+
InChIKeyKXJYZHDWSYTIDE-QPJJXVBHSA-N
XLogP3.85
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 27898811
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-(2-methyl-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55615392
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 3943444
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 26712426
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 5041897
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 17220767) is (E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCOCC2)c(Br)c1.
What is the InChIKey of (E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is KXJYZHDWSYTIDE-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c20-17-13-15(5-6-18(17)22-8-10-27-11-9-22)21-19(24)7-4-14-2-1-3-16(12-14)23(25)26/h1-7,12-13H,8-11H2,(H,21,24)/b7-4+.
What are the key properties of (E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 432.27 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17220767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).