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

C21H23N3O5 — CID 42944721

IUPACN-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccccc2C(=O)N2CC(C)OC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5/c1-13-10-16(8-9-19(13)24(27)28)20(25)22-18-7-5-4-6-17(18)21(26)23-11-14(2)29-15(3)12-23/h4-10,14-15H,11-12H2,1-3H3,(H,22,25)
InChIKeyRFBYXDFPBIKQBF-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.40
Rot. Bonds4

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

N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 42944721) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID42944721
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccccc2C(=O)N2CC(C)OC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5/c1-13-10-16(8-9-19(13)24(27)28)20(25)22-18-7-5-4-6-17(18)21(26)23-11-14(2)29-15(3)12-23/h4-10,14-15H,11-12H2,1-3H3,(H,22,25)
InChIKeyRFBYXDFPBIKQBF-UHFFFAOYSA-N
XLogP3.40
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.40
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

N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 42893742
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzamide
CID 42888700
N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide
CID 17256604
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 60534600
3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
4-methyl-3-nitro-N-[2-(3-phenylpyrrolidine-1-carbonyl)phenyl]benzamide
CID 43903885
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 42944718
3-methyl-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750889
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
(2R,6S)-2,6-dimethyl-N-(3-methyl-4-nitrophenyl)morpholine-4-carboxamide
CID 75509755
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide (CID 42944721) is N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccccc2C(=O)N2CC(C)OC(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is RFBYXDFPBIKQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13-10-16(8-9-19(13)24(27)28)20(25)22-18-7-5-4-6-17(18)21(26)23-11-14(2)29-15(3)12-23/h4-10,14-15H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide?
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 397.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 42944721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).