2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide

C18H18BrN3O4 — CID 3495181

IUPAC2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide
SMILESO=C(Nc1ccc(CN2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C18H18BrN3O4/c19-17-6-5-15(22(24)25)11-16(17)18(23)20-14-3-1-13(2-4-14)12-21-7-9-26-10-8-21/h1-6,11H,7-10,12H2,(H,20,23)
InChIKeyLVEHTFCQRKTKGS-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.44
Rot. Bonds5

About 2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide

2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide (PubChem CID 3495181) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is 2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide
PubChem CID3495181
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide
SMILESO=C(Nc1ccc(CN2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C18H18BrN3O4/c19-17-6-5-15(22(24)25)11-16(17)18(23)20-14-3-1-13(2-4-14)12-21-7-9-26-10-8-21/h1-6,11H,7-10,12H2,(H,20,23)
InChIKeyLVEHTFCQRKTKGS-UHFFFAOYSA-N
XLogP3.44
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.44
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

2-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide
CID 3495180
2-(dimethylamino)-N-[4-(2-morpholin-4-ylethyl)phenyl]-5-nitrobenzamide
CID 55906043
N-(2-chloro-5-nitrophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 38104970
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
2,4-difluoro-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 108731005
2,5-difluoro-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 78802644
N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-carboxamide
CID 851463
2-chloro-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 78776017
N-[4-(morpholin-4-ylmethyl)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950987
N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 126003279
2,4-dimethoxy-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 2996444

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide (CID 3495181) is 2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide is O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide?
The InChIKey is LVEHTFCQRKTKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c19-17-6-5-15(22(24)25)11-16(17)18(23)20-14-3-1-13(2-4-14)12-21-7-9-26-10-8-21/h1-6,11H,7-10,12H2,(H,20,23).
What are the key properties of 2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide?
2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide has a molecular weight of 420.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 3495181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).