N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide

C21H23N3O6 — CID 42893742

IUPACN-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N2CC(C)OC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O6/c1-13-11-23(12-14(2)30-13)21(26)16-6-4-5-7-17(16)22-20(25)15-8-9-19(29-3)18(10-15)24(27)28/h4-10,13-14H,11-12H2,1-3H3,(H,22,25)
InChIKeyBVHSWMRFSBLTNN-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.11
Rot. Bonds5

About N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide

N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 42893742) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID42893742
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC NameN-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N2CC(C)OC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O6/c1-13-11-23(12-14(2)30-13)21(26)16-6-4-5-7-17(16)22-20(25)15-8-9-19(29-3)18(10-15)24(27)28/h4-10,13-14H,11-12H2,1-3H3,(H,22,25)
InChIKeyBVHSWMRFSBLTNN-UHFFFAOYSA-N
XLogP3.11
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide
CID 42944721
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 42944718
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzamide
CID 42888700
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-methoxy-3-nitrobenzamide
CID 71940669
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16958743
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
4-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
CID 55776443
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 42933449
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide (CID 42893742) is N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccccc2C(=O)N2CC(C)OC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is BVHSWMRFSBLTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-13-11-23(12-14(2)30-13)21(26)16-6-4-5-7-17(16)22-20(25)15-8-9-19(29-3)18(10-15)24(27)28/h4-10,13-14H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide?
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 413.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 42893742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).