N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

C24H24N3O4+ — CID 7439339

IUPACN-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H23N3O4/c1-31-23-11-10-21(27(29)30)14-22(23)25-24(28)19-8-6-17(7-9-19)15-26-13-12-18-4-2-3-5-20(18)16-26/h2-11,14H,12-13,15-16H2,1H3,(H,25,28)/p+1
InChIKeyPYJOMZMPXAGQDR-UHFFFAOYSA-O
MW418.47 g/mol
LogP3.00
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide (PubChem CID 7439339) has the molecular formula C24H24N3O4+ and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
PubChem CID7439339
Molecular FormulaC24H24N3O4+
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC NameN-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H23N3O4/c1-31-23-11-10-21(27(29)30)14-22(23)25-24(28)19-8-6-17(7-9-19)15-26-13-12-18-4-2-3-5-20(18)16-26/h2-11,14H,12-13,15-16H2,1H3,(H,25,28)/p+1
InChIKeyPYJOMZMPXAGQDR-UHFFFAOYSA-O
XLogP3.00
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
N-(2-methoxy-5-nitrophenyl)-4-(methylsulfonylmethyl)benzamide
CID 51160494
4-(butanoylamino)-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2162625
N-(2-methoxy-5-nitrophenyl)-4-(2-methylpropanoylamino)benzamide
CID 55606845
N-(2-methoxy-5-nitrophenyl)-6-methylpyridine-3-carboxamide
CID 46511382
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 8760768
3-bromo-N-(2-methoxy-5-nitrophenyl)-4-methylbenzamide
CID 1013418
3-fluoro-N-(2-methoxy-5-nitrophenyl)-4-methylbenzamide
CID 46615926
5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-3-carboxamide
CID 43424598
N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 126177751
4-[dimethylsulfamoyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)benzamide
CID 92664189

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide (CID 7439339) is N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The InChIKey is PYJOMZMPXAGQDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O4/c1-31-23-11-10-21(27(29)30)14-22(23)25-24(28)19-8-6-17(7-9-19)15-26-13-12-18-4-2-3-5-20(18)16-26/h2-11,14H,12-13,15-16H2,1H3,(H,25,28)/p+1.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide has a molecular weight of 418.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide is sourced from PubChem (CID 7439339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).