2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide

C17H19N3O4 — CID 60616136

IUPAC2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide
SMILESCCCOc1ncccc1CNC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C17H19N3O4/c1-3-9-24-17-13(5-4-8-18-17)11-19-16(21)15-7-6-14(20(22)23)10-12(15)2/h4-8,10H,3,9,11H2,1-2H3,(H,19,21)
InChIKeyPNRBSRMLKULSCU-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.02
Rot. Bonds7

About 2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide

2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide (PubChem CID 60616136) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide
PubChem CID60616136
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide
SMILESCCCOc1ncccc1CNC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C17H19N3O4/c1-3-9-24-17-13(5-4-8-18-17)11-19-16(21)15-7-6-14(20(22)23)10-12(15)2/h4-8,10H,3,9,11H2,1-2H3,(H,19,21)
InChIKeyPNRBSRMLKULSCU-UHFFFAOYSA-N
XLogP3.02
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.02
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

5-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]-1H-pyrazole-3-carboxamide
CID 60614236
methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate
CID 38537742
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide
CID 79530745
2-chloro-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzamide
CID 63372813
2-(3-bromophenyl)-N-[(2-propoxy-3-pyridinyl)methyl]acetamide
CID 60616135
2-methoxy-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 110850721
N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 35389866
2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 55780521
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(2-propoxy-3-pyridinyl)methyl]benzamide
CID 52879974
N-[(2-butoxy-3-pyridinyl)methyl]-7-methoxy-2-methylquinoline-3-carboxamide
CID 60589587

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide?
The IUPAC name of 2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide (CID 60616136) is 2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide is CCCOc1ncccc1CNC(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide?
The InChIKey is PNRBSRMLKULSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-9-24-17-13(5-4-8-18-17)11-19-16(21)15-7-6-14(20(22)23)10-12(15)2/h4-8,10H,3,9,11H2,1-2H3,(H,19,21).
What are the key properties of 2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide?
2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide has a molecular weight of 329.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 60616136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).