N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide

C20H25N3O3 — CID 3047325

IUPACN-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O3/c1-2-3-4-5-6-10-20(24)22-18-12-11-16(19(15-18)23(25)26)14-17-9-7-8-13-21-17/h7-9,11-13,15H,2-6,10,14H2,1H3,(H,22,24)
InChIKeyRCYAWNULQXJOCU-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.88
Rot. Bonds10

About N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide

N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide (PubChem CID 3047325) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide.

Molecular Properties

Compound NameN-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide
PubChem CID3047325
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O3/c1-2-3-4-5-6-10-20(24)22-18-12-11-16(19(15-18)23(25)26)14-17-9-7-8-13-21-17/h7-9,11-13,15H,2-6,10,14H2,1H3,(H,22,24)
InChIKeyRCYAWNULQXJOCU-UHFFFAOYSA-N
XLogP4.88
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide?
The IUPAC name of N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide (CID 3047325) is N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide.
What is the SMILES notation for N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide?
The canonical SMILES for N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide is CCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide?
The InChIKey is RCYAWNULQXJOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-3-4-5-6-10-20(24)22-18-12-11-16(19(15-18)23(25)26)14-17-9-7-8-13-21-17/h7-9,11-13,15H,2-6,10,14H2,1H3,(H,22,24).
What are the key properties of N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide?
N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide has a molecular weight of 355.44 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide is sourced from PubChem (CID 3047325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).