2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide

C24H31FN2O2 — CID 42702500

IUPAC2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide
SMILESCCCCCCCC(=O)N(CCCNC(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C24H31FN2O2/c1-2-3-4-5-9-17-23(28)27(20-13-7-6-8-14-20)19-12-18-26-24(29)21-15-10-11-16-22(21)25/h6-8,10-11,13-16H,2-5,9,12,17-19H2,1H3,(H,26,29)
InChIKeyQGCQVEIYTMWQKX-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.34
Rot. Bonds12

About 2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide

2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide (PubChem CID 42702500) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide
PubChem CID42702500
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide
SMILESCCCCCCCC(=O)N(CCCNC(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C24H31FN2O2/c1-2-3-4-5-9-17-23(28)27(20-13-7-6-8-14-20)19-12-18-26-24(29)21-15-10-11-16-22(21)25/h6-8,10-11,13-16H,2-5,9,12,17-19H2,1H3,(H,26,29)
InChIKeyQGCQVEIYTMWQKX-UHFFFAOYSA-N
XLogP5.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methylbutanoylamino)propyl]-N-phenyloctanamide
CID 42702502
3-(N-octanoylanilino)propanoic acid
CID 60831115
N-ethyl-N-phenyloctadecanamide
CID 151424183
2,6-difluoro-N-pentyl-N-phenylbenzamide
CID 135075330
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
N-(2-cyanoethyl)-N-phenyloctanamide
CID 43085178
N-[3-[benzyl(methyl)amino]propyl]-2-fluorobenzamide
CID 110444087
2,3-difluoro-N-pentylbenzamide
CID 62649821
N-[2-[butyl(methyl)amino]-2-oxoethyl]-2-fluorobenzamide
CID 112995346
2-(nonylcarbamoyl)benzoic acid
CID 177437719
N-hexyl-2-methylbenzamide
CID 3017102
2-(octacosylcarbamoyl)benzoic acid
CID 175036056

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide (CID 42702500) is 2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide is CCCCCCCC(=O)N(CCCNC(=O)c1ccccc1F)c1ccccc1.
What is the InChIKey of 2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide?
The InChIKey is QGCQVEIYTMWQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-2-3-4-5-9-17-23(28)27(20-13-7-6-8-14-20)19-12-18-26-24(29)21-15-10-11-16-22(21)25/h6-8,10-11,13-16H,2-5,9,12,17-19H2,1H3,(H,26,29).
What are the key properties of 2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide?
2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide has a molecular weight of 398.52 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide is sourced from PubChem (CID 42702500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).