2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C20H18BrN3O5 — CID 2245671

IUPAC2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccccc1Br
InChIInChI=1S/C20H18BrN3O5/c21-17-7-2-1-6-16(17)19(25)22-18(20(26)23-8-10-29-11-9-23)13-14-4-3-5-15(12-14)24(27)28/h1-7,12-13H,8-11H2,(H,22,25)/b18-13+
InChIKeyUKGXXDQZEICHOS-QGOAFFKASA-N
MW460.28 g/mol
LogP2.99
Rot. Bonds5

About 2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2245671) has the molecular formula C20H18BrN3O5 and a molecular weight of 460.28 g/mol. Its IUPAC name is 2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2245671
Molecular FormulaC20H18BrN3O5
Molecular Weight460.28 g/mol
Exact Mass459.04
IUPAC Name2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccccc1Br
InChIInChI=1S/C20H18BrN3O5/c21-17-7-2-1-6-16(17)19(25)22-18(20(26)23-8-10-29-11-9-23)13-14-4-3-5-15(12-14)24(27)28/h1-7,12-13H,8-11H2,(H,22,25)/b18-13+
InChIKeyUKGXXDQZEICHOS-QGOAFFKASA-N
XLogP2.99
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 52.99
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

2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide
CID 1100518
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2921601
2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2908310
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 126477398
N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 2191385
N-[3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1163109
(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid
CID 6153397
2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496797
N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
CID 154607874
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 2245671) is 2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UKGXXDQZEICHOS-QGOAFFKASA-N. The full InChI is InChI=1S/C20H18BrN3O5/c21-17-7-2-1-6-16(17)19(25)22-18(20(26)23-8-10-29-11-9-23)13-14-4-3-5-15(12-14)24(27)28/h1-7,12-13H,8-11H2,(H,22,25)/b18-13+.
What are the key properties of 2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 460.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2245671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).