N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide

C15H15N3O4 — CID 18155533

IUPACN-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide
SMILESCOc1cc(CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccn1
InChIInChI=1S/C15H15N3O4/c1-10-7-12(3-4-13(10)18(20)21)15(19)17-9-11-5-6-16-14(8-11)22-2/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeyPJDQJGCIRFKUCS-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.24
Rot. Bonds5

About N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide

N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide (PubChem CID 18155533) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide
PubChem CID18155533
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC NameN-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide
SMILESCOc1cc(CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccn1
InChIInChI=1S/C15H15N3O4/c1-10-7-12(3-4-13(10)18(20)21)15(19)17-9-11-5-6-16-14(8-11)22-2/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeyPJDQJGCIRFKUCS-UHFFFAOYSA-N
XLogP2.24
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.24
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

3-methyl-4-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzamide
CID 55707101
N-[(2-methoxy-4-pyridinyl)methyl]-2-(2-nitrophenyl)acetamide
CID 18155549
N-[(2-methoxy-4-pyridinyl)methyl]pyridine-4-carboxamide
CID 47142420
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide
CID 60515161
3-amino-N-[(2-methoxy-4-pyridinyl)methyl]benzamide
CID 62072661
6-amino-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 62073001
4-(ethylamino)-N-[(2-methoxy-4-pyridinyl)methyl]benzamide
CID 62991671
N-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18167334
3-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-4-prop-2-enoxybenzamide
CID 47019688
4-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-3-(pyridin-4-ylmethoxy)benzamide
CID 31816152
N-[(2-methoxy-4-pyridinyl)methyl]-1H-indazole-6-carboxamide
CID 60721835

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide (CID 18155533) is N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide is COc1cc(CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccn1.
What is the InChIKey of N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is PJDQJGCIRFKUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-10-7-12(3-4-13(10)18(20)21)15(19)17-9-11-5-6-16-14(8-11)22-2/h3-8H,9H2,1-2H3,(H,17,19).
What are the key properties of N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide?
N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 301.30 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 18155533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).