N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

C25H40F3N3O3 — CID 53316903

IUPACN-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H39N3O.C2HF3O2/c1-2-23(27)26(17-10-5-3-4-9-16-24)22-14-19-25(20-15-22)18-13-21-11-7-6-8-12-21;3-2(4,5)1(6)7/h6-8,11-12,22H,2-5,9-10,13-20,24H2,1H3;(H,6,7)
InChIKeyHSJVNDCEOLCNOQ-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.47
Rot. Bonds12

About N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53316903) has the molecular formula C25H40F3N3O3 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53316903
Molecular FormulaC25H40F3N3O3
Molecular Weight487.61 g/mol
Exact Mass487.30
IUPAC NameN-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H39N3O.C2HF3O2/c1-2-23(27)26(17-10-5-3-4-9-16-24)22-14-19-25(20-15-22)18-13-21-11-7-6-8-12-21;3-2(4,5)1(6)7/h6-8,11-12,22H,2-5,9-10,13-20,24H2,1H3;(H,6,7)
InChIKeyHSJVNDCEOLCNOQ-UHFFFAOYSA-N
XLogP4.47
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.47
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-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 53316903) is N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N(CCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HSJVNDCEOLCNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O.C2HF3O2/c1-2-23(27)26(17-10-5-3-4-9-16-24)22-14-19-25(20-15-22)18-13-21-11-7-6-8-12-21;3-2(4,5)1(6)7/h6-8,11-12,22H,2-5,9-10,13-20,24H2,1H3;(H,6,7).
What are the key properties of N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.61 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53316903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).