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

C19H30FN3O3 — CID 132819477

IUPAC4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide
SMILESCCCCCCNC(=O)c1cc(NCCCCCC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H30FN3O3/c1-3-5-7-9-11-21-17-13-15(18(23(25)26)14-16(17)20)19(24)22-12-10-8-6-4-2/h13-14,21H,3-12H2,1-2H3,(H,22,24)
InChIKeyAJEAIJWOTFMQTR-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.04
Rot. Bonds13

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

4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide (PubChem CID 132819477) has the molecular formula C19H30FN3O3 and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide
PubChem CID132819477
Molecular FormulaC19H30FN3O3
Molecular Weight367.47 g/mol
Exact Mass367.23
IUPAC Name4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide
SMILESCCCCCCNC(=O)c1cc(NCCCCCC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H30FN3O3/c1-3-5-7-9-11-21-17-13-15(18(23(25)26)14-16(17)20)19(24)22-12-10-8-6-4-2/h13-14,21H,3-12H2,1-2H3,(H,22,24)
InChIKeyAJEAIJWOTFMQTR-UHFFFAOYSA-N
XLogP5.04
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.04
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'}

Analyze 4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide
CID 132819478
N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide
CID 62172559
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62236532
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62168697
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide?
The IUPAC name of 4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide (CID 132819477) is 4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide is CCCCCCNC(=O)c1cc(NCCCCCC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide?
The InChIKey is AJEAIJWOTFMQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3/c1-3-5-7-9-11-21-17-13-15(18(23(25)26)14-16(17)20)19(24)22-12-10-8-6-4-2/h13-14,21H,3-12H2,1-2H3,(H,22,24).
What are the key properties of 4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide?
4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide has a molecular weight of 367.47 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide is sourced from PubChem (CID 132819477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).