4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide

C21H25N3O6 — CID 31645671

IUPAC4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccccc2N2CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H25N3O6/c1-22(14-15-6-4-5-7-17(15)23-8-10-30-11-9-23)21(25)16-12-19(28-2)20(29-3)13-18(16)24(26)27/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyXMFRUFOLNHQORL-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.72
Rot. Bonds7

About 4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide

4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide (PubChem CID 31645671) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide
PubChem CID31645671
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccccc2N2CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H25N3O6/c1-22(14-15-6-4-5-7-17(15)23-8-10-30-11-9-23)21(25)16-12-19(28-2)20(29-3)13-18(16)24(26)27/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyXMFRUFOLNHQORL-UHFFFAOYSA-N
XLogP2.72
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Benzamide, N-(3,4-dimethoxyphenyl)-N-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-4-nitro-
CID 656771
(4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 10347756
4,5-dimethoxy-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 775341
(3,4-Dihydro-2H-quinolin-1-yl)-(4,5-dimethoxy-2-nitro-phenyl)-methanone
CID 775344
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1346584
3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxyquinazoline-2,4(1H,3H)-dione
CID 3240040
1-(4-methoxyphenyl)-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 10477339
(4-(3-Methoxyphenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 44580229
5-hydroxy-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-morpholin-4-ylbenzamide
CID 141753600
N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-morpholin-4-ylbenzamide
CID 141753615
N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-methoxy-2-morpholin-4-ylbenzamide
CID 141753620
N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-morpholin-4-yl-4-nitrobenzamide
CID 141753628

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide (CID 31645671) is 4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide is COc1cc(C(=O)N(C)Cc2ccccc2N2CCOCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide?
The InChIKey is XMFRUFOLNHQORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-22(14-15-6-4-5-7-17(15)23-8-10-30-11-9-23)21(25)16-12-19(28-2)20(29-3)13-18(16)24(26)27/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide?
4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide has a molecular weight of 415.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 31645671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).