4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide

C19H20BrN3O4 — CID 55574889

IUPAC4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
SMILESO=C(NCC(c1ccccc1)N1CCOCC1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20BrN3O4/c20-16-7-6-15(12-17(16)23(25)26)19(24)21-13-18(14-4-2-1-3-5-14)22-8-10-27-11-9-22/h1-7,12,18H,8-11,13H2,(H,21,24)
InChIKeyRMXGHHMSWKDLMG-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.16
Rot. Bonds6

About 4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide

4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide (PubChem CID 55574889) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
PubChem CID55574889
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Name4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
SMILESO=C(NCC(c1ccccc1)N1CCOCC1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20BrN3O4/c20-16-7-6-15(12-17(16)23(25)26)19(24)21-13-18(14-4-2-1-3-5-14)22-8-10-27-11-9-22/h1-7,12,18H,8-11,13H2,(H,21,24)
InChIKeyRMXGHHMSWKDLMG-UHFFFAOYSA-N
XLogP3.16
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 46578636
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzamide
CID 7496900
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60597261
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30878238
4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 31085832
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
N-(2-morpholin-4-yl-2-phenylethyl)-3H-benzimidazole-5-carboxamide
CID 42948401
3-amino-N-(2-morpholin-4-yl-2-phenylethyl)benzamide;dihydrochloride
CID 119853244
4-bromo-3-fluoro-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 60615350
5-chloro-N-(2-morpholin-4-yl-2-phenylethyl)furan-2-carboxamide
CID 86922955

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide (CID 55574889) is 4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide is O=C(NCC(c1ccccc1)N1CCOCC1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide?
The InChIKey is RMXGHHMSWKDLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c20-16-7-6-15(12-17(16)23(25)26)19(24)21-13-18(14-4-2-1-3-5-14)22-8-10-27-11-9-22/h1-7,12,18H,8-11,13H2,(H,21,24).
What are the key properties of 4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide?
4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide has a molecular weight of 434.29 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide is sourced from PubChem (CID 55574889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).