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

C30H45N3O3 — CID 14556722

IUPACN-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C30H45N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-30(34)32-28-22-21-26(29(25-28)33(35)36)24-27-19-17-18-23-31-27/h17-19,21-23,25H,2-16,20,24H2,1H3,(H,32,34)
InChIKeyWXBBKLSFNKLPMW-UHFFFAOYSA-N
MW495.71 g/mol
LogP8.78
Rot. Bonds20

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

N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide (PubChem CID 14556722) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide.

Molecular Properties

Compound NameN-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide
PubChem CID14556722
Molecular FormulaC30H45N3O3
Molecular Weight495.71 g/mol
Exact Mass495.35
IUPAC NameN-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C30H45N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-30(34)32-28-22-21-26(29(25-28)33(35)36)24-27-19-17-18-23-31-27/h17-19,21-23,25H,2-16,20,24H2,1H3,(H,32,34)
InChIKeyWXBBKLSFNKLPMW-UHFFFAOYSA-N
XLogP8.78
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 58.78
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'}

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Related Compounds

N-(4-amino-3-nitrophenyl)hexadecanamide
CID 71443748
N-[4-nitro-3-(octanoylamino)phenyl]octanamide
CID 3518241
N-(4-ethyl-3-nitrophenyl)-5-hydroxypentanamide
CID 79199585
5-bromo-N-(4-ethyl-3-nitrophenyl)pentanamide
CID 114014780
N-(4-ethyl-3-nitrophenyl)-4-hydroxybutanamide
CID 79204865
N-(4-ethyl-3-nitrophenyl)-5-oxo-5-phenylpentanamide
CID 108796232
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide?
The IUPAC name of N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide (CID 14556722) is N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide.
What is the SMILES notation for N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide?
The canonical SMILES for N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide?
The InChIKey is WXBBKLSFNKLPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-30(34)32-28-22-21-26(29(25-28)33(35)36)24-27-19-17-18-23-31-27/h17-19,21-23,25H,2-16,20,24H2,1H3,(H,32,34).
What are the key properties of N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide?
N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide has a molecular weight of 495.71 g/mol, XLogP of 8.78, 20 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]octadecanamide is sourced from PubChem (CID 14556722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).