2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide

C21H19N3O6 — CID 46426545

IUPAC2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1OCc1ccncc1
InChIInChI=1S/C21H19N3O6/c1-28-18-6-4-16(24(26)27)12-17(18)21(25)23-15-3-5-19(29-2)20(11-15)30-13-14-7-9-22-10-8-14/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyGVHCFVOZGCQKST-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.84
Rot. Bonds8

About 2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide

2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide (PubChem CID 46426545) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide
PubChem CID46426545
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1OCc1ccncc1
InChIInChI=1S/C21H19N3O6/c1-28-18-6-4-16(24(26)27)12-17(18)21(25)23-15-3-5-19(29-2)20(11-15)30-13-14-7-9-22-10-8-14/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyGVHCFVOZGCQKST-UHFFFAOYSA-N
XLogP3.84
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
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

N-(3,4-dipropoxyphenyl)-2-methoxy-5-nitrobenzamide
CID 9376413
4-acetamido-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide
CID 43068273
N-(4-chlorophenyl)-2-methoxy-5-nitrobenzamide
CID 9043665
3,5-dichloro-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide
CID 46427791
N-(4-fluoro-3-nitrophenyl)-2-methoxy-5-nitrobenzamide
CID 60606316
N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide
CID 46410238
3,5-dichloro-4-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide
CID 46448262
2-methoxy-N-[4-(methylcarbamoyl)phenyl]-5-nitrobenzamide
CID 9158588
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide
CID 33126560
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide
CID 46480702
2-ethoxy-N-(4-methoxyphenyl)-5-nitrobenzamide
CID 141452154
N-[4-(diethylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
CID 9203751

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide?
The IUPAC name of 2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide (CID 46426545) is 2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1OCc1ccncc1.
What is the InChIKey of 2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide?
The InChIKey is GVHCFVOZGCQKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-28-18-6-4-16(24(26)27)12-17(18)21(25)23-15-3-5-19(29-2)20(11-15)30-13-14-7-9-22-10-8-14/h3-12H,13H2,1-2H3,(H,23,25).
What are the key properties of 2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide?
2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide has a molecular weight of 409.40 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 46426545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).