N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

C24H38F3N3O3 — CID 53323518

IUPACN-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H37N3O.C2HF3O2/c1-2-22(26)25(16-9-4-3-8-15-23)21-13-18-24(19-14-21)17-12-20-10-6-5-7-11-20;3-2(4,5)1(6)7/h5-7,10-11,21H,2-4,8-9,12-19,23H2,1H3;(H,6,7)
InChIKeyALORXQPABPZBPR-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.08
Rot. Bonds11

About N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53323518) has the molecular formula C24H38F3N3O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53323518
Molecular FormulaC24H38F3N3O3
Molecular Weight473.58 g/mol
Exact Mass473.29
IUPAC NameN-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H37N3O.C2HF3O2/c1-2-22(26)25(16-9-4-3-8-15-23)21-13-18-24(19-14-21)17-12-20-10-6-5-7-11-20;3-2(4,5)1(6)7/h5-7,10-11,21H,2-4,8-9,12-19,23H2,1H3;(H,6,7)
InChIKeyALORXQPABPZBPR-UHFFFAOYSA-N
XLogP4.08
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.08
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-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 53323518) is N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N(CCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ALORXQPABPZBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O.C2HF3O2/c1-2-22(26)25(16-9-4-3-8-15-23)21-13-18-24(19-14-21)17-12-20-10-6-5-7-11-20;3-2(4,5)1(6)7/h5-7,10-11,21H,2-4,8-9,12-19,23H2,1H3;(H,6,7).
What are the key properties of N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.58 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53323518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).