N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide

C30H60FN3O2 — CID 166752002

IUPACN-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide
SMILESCCCCCCC(CCCCC)CC(=O)NCCN(F)CCNC(=O)CC(CCCC)CCCCC
InChIInChI=1S/C30H60FN3O2/c1-5-9-13-16-20-28(19-15-11-7-3)26-30(36)33-22-24-34(31)23-21-32-29(35)25-27(17-12-8-4)18-14-10-6-2/h27-28H,5-26H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyVQUWWAQWHAQDOM-UHFFFAOYSA-N
MW513.83 g/mol
LogP7.74
Rot. Bonds26

About N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide

N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide (PubChem CID 166752002) has the molecular formula C30H60FN3O2 and a molecular weight of 513.83 g/mol. Its IUPAC name is N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide.

Molecular Properties

Compound NameN-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide
PubChem CID166752002
Molecular FormulaC30H60FN3O2
Molecular Weight513.83 g/mol
Exact Mass513.47
IUPAC NameN-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide
SMILESCCCCCCC(CCCCC)CC(=O)NCCN(F)CCNC(=O)CC(CCCC)CCCCC
InChIInChI=1S/C30H60FN3O2/c1-5-9-13-16-20-28(19-15-11-7-3)26-30(36)33-22-24-34(31)23-21-32-29(35)25-27(17-12-8-4)18-14-10-6-2/h27-28H,5-26H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyVQUWWAQWHAQDOM-UHFFFAOYSA-N
XLogP7.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.83
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide?
The IUPAC name of N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide (CID 166752002) is N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide.
What is the SMILES notation for N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide?
The canonical SMILES for N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide is CCCCCCC(CCCCC)CC(=O)NCCN(F)CCNC(=O)CC(CCCC)CCCCC.
What is the InChIKey of N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide?
The InChIKey is VQUWWAQWHAQDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60FN3O2/c1-5-9-13-16-20-28(19-15-11-7-3)26-30(36)33-22-24-34(31)23-21-32-29(35)25-27(17-12-8-4)18-14-10-6-2/h27-28H,5-26H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide?
N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide has a molecular weight of 513.83 g/mol, XLogP of 7.74, 26 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide is sourced from PubChem (CID 166752002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).