N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

C23H36F3N3O3 — CID 53326842

IUPACN-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H35N3O.C2HF3O2/c1-2-21(25)24(15-8-4-7-14-22)20-12-17-23(18-13-20)16-11-19-9-5-3-6-10-19;3-2(4,5)1(6)7/h3,5-6,9-10,20H,2,4,7-8,11-18,22H2,1H3;(H,6,7)
InChIKeySTKTYCVPHIQRGZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.69
Rot. Bonds10

About N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53326842) has the molecular formula C23H36F3N3O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53326842
Molecular FormulaC23H36F3N3O3
Molecular Weight459.55 g/mol
Exact Mass459.27
IUPAC NameN-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H35N3O.C2HF3O2/c1-2-21(25)24(15-8-4-7-14-22)20-12-17-23(18-13-20)16-11-19-9-5-3-6-10-19;3-2(4,5)1(6)7/h3,5-6,9-10,20H,2,4,7-8,11-18,22H2,1H3;(H,6,7)
InChIKeySTKTYCVPHIQRGZ-UHFFFAOYSA-N
XLogP3.69
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.69
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-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 53326842) is N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N(CCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is STKTYCVPHIQRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O.C2HF3O2/c1-2-21(25)24(15-8-4-7-14-22)20-12-17-23(18-13-20)16-11-19-9-5-3-6-10-19;3-2(4,5)1(6)7/h3,5-6,9-10,20H,2,4,7-8,11-18,22H2,1H3;(H,6,7).
What are the key properties of N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.55 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53326842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).