5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide

C25H42FN3O3 — CID 132819478

IUPAC5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide
SMILESCCCCCCNC(=O)c1cc(N(CCCCCC)CCCCCC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H42FN3O3/c1-4-7-10-13-16-27-25(30)21-19-24(22(26)20-23(21)29(31)32)28(17-14-11-8-5-2)18-15-12-9-6-3/h19-20H,4-18H2,1-3H3,(H,27,30)
InChIKeyICHKJLWCVYUAGA-UHFFFAOYSA-N
MW451.63 g/mol
LogP7.01
Rot. Bonds18

About 5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide

5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide (PubChem CID 132819478) has the molecular formula C25H42FN3O3 and a molecular weight of 451.63 g/mol. Its IUPAC name is 5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide.

Molecular Properties

Compound Name5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide
PubChem CID132819478
Molecular FormulaC25H42FN3O3
Molecular Weight451.63 g/mol
Exact Mass451.32
IUPAC Name5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide
SMILESCCCCCCNC(=O)c1cc(N(CCCCCC)CCCCCC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H42FN3O3/c1-4-7-10-13-16-27-25(30)21-19-24(22(26)20-23(21)29(31)32)28(17-14-11-8-5-2)18-15-12-9-6-3/h19-20H,4-18H2,1-3H3,(H,27,30)
InChIKeyICHKJLWCVYUAGA-UHFFFAOYSA-N
XLogP7.01
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 57.01
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

4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide
CID 132819477
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
5-hydrazinyl-2-nitro-N-pentylbenzamide
CID 55052453
N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62668298
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
2-amino-3-nitro-N-octylbenzamide
CID 115936915
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212
4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide
CID 106305762

Frequently Asked Questions

What is the IUPAC name of 5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide?
The IUPAC name of 5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide (CID 132819478) is 5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide.
What is the SMILES notation for 5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide?
The canonical SMILES for 5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide is CCCCCCNC(=O)c1cc(N(CCCCCC)CCCCCC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide?
The InChIKey is ICHKJLWCVYUAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42FN3O3/c1-4-7-10-13-16-27-25(30)21-19-24(22(26)20-23(21)29(31)32)28(17-14-11-8-5-2)18-15-12-9-6-3/h19-20H,4-18H2,1-3H3,(H,27,30).
What are the key properties of 5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide?
5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide has a molecular weight of 451.63 g/mol, XLogP of 7.01, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide is sourced from PubChem (CID 132819478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).