N-[4-nitro-3-(octanoylamino)phenyl]octanamide

C22H35N3O4 — CID 3518241

IUPACN-[4-nitro-3-(octanoylamino)phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)CCCCCCC)c1
InChIInChI=1S/C22H35N3O4/c1-3-5-7-9-11-13-21(26)23-18-15-16-20(25(28)29)19(17-18)24-22(27)14-12-10-8-6-4-2/h15-17H,3-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyLPNFYQANFZUJBU-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.19
Rot. Bonds15

About N-[4-nitro-3-(octanoylamino)phenyl]octanamide

N-[4-nitro-3-(octanoylamino)phenyl]octanamide (PubChem CID 3518241) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[4-nitro-3-(octanoylamino)phenyl]octanamide.

Molecular Properties

Compound NameN-[4-nitro-3-(octanoylamino)phenyl]octanamide
PubChem CID3518241
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC NameN-[4-nitro-3-(octanoylamino)phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)CCCCCCC)c1
InChIInChI=1S/C22H35N3O4/c1-3-5-7-9-11-13-21(26)23-18-15-16-20(25(28)29)19(17-18)24-22(27)14-12-10-8-6-4-2/h15-17H,3-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyLPNFYQANFZUJBU-UHFFFAOYSA-N
XLogP6.19
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.19
H-Bond Donors ≤ 52
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-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-(4-ethyl-3-nitrophenyl)-5-hydroxypentanamide
CID 79199585
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
N-(3-bromo-4-nitrophenyl)-5-hydroxypentanamide
CID 82865508
2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide
CID 2931731
N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octadecanamide
CID 14556722
4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide
CID 5181794
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
6-(3-bromo-4-nitroanilino)-6-oxohexanoic acid
CID 82861673

Frequently Asked Questions

What is the IUPAC name of N-[4-nitro-3-(octanoylamino)phenyl]octanamide?
The IUPAC name of N-[4-nitro-3-(octanoylamino)phenyl]octanamide (CID 3518241) is N-[4-nitro-3-(octanoylamino)phenyl]octanamide.
What is the SMILES notation for N-[4-nitro-3-(octanoylamino)phenyl]octanamide?
The canonical SMILES for N-[4-nitro-3-(octanoylamino)phenyl]octanamide is CCCCCCCC(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)CCCCCCC)c1.
What is the InChIKey of N-[4-nitro-3-(octanoylamino)phenyl]octanamide?
The InChIKey is LPNFYQANFZUJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-3-5-7-9-11-13-21(26)23-18-15-16-20(25(28)29)19(17-18)24-22(27)14-12-10-8-6-4-2/h15-17H,3-14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[4-nitro-3-(octanoylamino)phenyl]octanamide?
N-[4-nitro-3-(octanoylamino)phenyl]octanamide has a molecular weight of 405.54 g/mol, XLogP of 6.19, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-nitro-3-(octanoylamino)phenyl]octanamide is sourced from PubChem (CID 3518241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).