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

C20H30F3N3O3 — CID 53316901

IUPACN-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O.C2HF3O2/c1-2-18(22)21(15-11-19)17-9-13-20(14-10-17)12-8-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,17H,2,8-15,19H2,1H3;(H,6,7)
InChIKeyNUBCPYUOSXMLKV-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.52
Rot. Bonds7

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

N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53316901) has the molecular formula C20H30F3N3O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53316901
Molecular FormulaC20H30F3N3O3
Molecular Weight417.47 g/mol
Exact Mass417.22
IUPAC NameN-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O.C2HF3O2/c1-2-18(22)21(15-11-19)17-9-13-20(14-10-17)12-8-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,17H,2,8-15,19H2,1H3;(H,6,7)
InChIKeyNUBCPYUOSXMLKV-UHFFFAOYSA-N
XLogP2.52
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 53316901) is N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N(CCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NUBCPYUOSXMLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.C2HF3O2/c1-2-18(22)21(15-11-19)17-9-13-20(14-10-17)12-8-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,17H,2,8-15,19H2,1H3;(H,6,7).
What are the key properties of N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 417.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53316901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).