N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

C30H50F3N3O3 — CID 53322191

IUPACN-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCCCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H49N3O.C2HF3O2/c1-2-28(32)31(22-15-10-8-6-4-3-5-7-9-14-21-29)27-19-24-30(25-20-27)23-18-26-16-12-11-13-17-26;3-2(4,5)1(6)7/h11-13,16-17,27H,2-10,14-15,18-25,29H2,1H3;(H,6,7)
InChIKeyJQYGKSSUVJZLDY-UHFFFAOYSA-N
MW557.74 g/mol
LogP6.43
Rot. Bonds17

About N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53322191) has the molecular formula C30H50F3N3O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53322191
Molecular FormulaC30H50F3N3O3
Molecular Weight557.74 g/mol
Exact Mass557.38
IUPAC NameN-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCCCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H49N3O.C2HF3O2/c1-2-28(32)31(22-15-10-8-6-4-3-5-7-9-14-21-29)27-19-24-30(25-20-27)23-18-26-16-12-11-13-17-26;3-2(4,5)1(6)7/h11-13,16-17,27H,2-10,14-15,18-25,29H2,1H3;(H,6,7)
InChIKeyJQYGKSSUVJZLDY-UHFFFAOYSA-N
XLogP6.43
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 56.43
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-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 53322191) is N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N(CCCCCCCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JQYGKSSUVJZLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O.C2HF3O2/c1-2-28(32)31(22-15-10-8-6-4-3-5-7-9-14-21-29)27-19-24-30(25-20-27)23-18-26-16-12-11-13-17-26;3-2(4,5)1(6)7/h11-13,16-17,27H,2-10,14-15,18-25,29H2,1H3;(H,6,7).
What are the key properties of N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.74 g/mol, XLogP of 6.43, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53322191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).