N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

C26H42F3N3O3 — CID 53319562

IUPACN-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H41N3O.C2HF3O2/c1-2-24(28)27(18-11-6-4-3-5-10-17-25)23-15-20-26(21-16-23)19-14-22-12-8-7-9-13-22;3-2(4,5)1(6)7/h7-9,12-13,23H,2-6,10-11,14-21,25H2,1H3;(H,6,7)
InChIKeyBGEOHSBBMKVEAR-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.86
Rot. Bonds13

About N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53319562) has the molecular formula C26H42F3N3O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53319562
Molecular FormulaC26H42F3N3O3
Molecular Weight501.63 g/mol
Exact Mass501.32
IUPAC NameN-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H41N3O.C2HF3O2/c1-2-24(28)27(18-11-6-4-3-5-10-17-25)23-15-20-26(21-16-23)19-14-22-12-8-7-9-13-22;3-2(4,5)1(6)7/h7-9,12-13,23H,2-6,10-11,14-21,25H2,1H3;(H,6,7)
InChIKeyBGEOHSBBMKVEAR-UHFFFAOYSA-N
XLogP4.86
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 53319562) is N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N(CCCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BGEOHSBBMKVEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O.C2HF3O2/c1-2-24(28)27(18-11-6-4-3-5-10-17-25)23-15-20-26(21-16-23)19-14-22-12-8-7-9-13-22;3-2(4,5)1(6)7/h7-9,12-13,23H,2-6,10-11,14-21,25H2,1H3;(H,6,7).
What are the key properties of N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.63 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53319562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).