N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide

C18H18BrN3O4 — CID 22777311

IUPACN-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1Br
InChIInChI=1S/C18H18BrN3O4/c1-12-10-13(2-4-16(12)19)20-18(23)15-11-14(22(24)25)3-5-17(15)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,23)
InChIKeyZAUGWNNYJHTJCL-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.75
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide

N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 22777311) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID22777311
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC NameN-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1Br
InChIInChI=1S/C18H18BrN3O4/c1-12-10-13(2-4-16(12)19)20-18(23)15-11-14(22(24)25)3-5-17(15)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,23)
InChIKeyZAUGWNNYJHTJCL-UHFFFAOYSA-N
XLogP3.75
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.75
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-[3-(methylcarbamoyl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 18084314
N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 19629642
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 31036555
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298949
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide (CID 22777311) is N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is ZAUGWNNYJHTJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-12-10-13(2-4-16(12)19)20-18(23)15-11-14(22(24)25)3-5-17(15)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,23).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 420.26 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 22777311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).