2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid

C20H31F3N4O3 — CID 68683699

IUPAC2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2cc(N3CCN(CCO)CC3)ccc2N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.C2HF3O2/c1-15-4-6-22(7-5-15)18-14-16(2-3-17(18)19)21-10-8-20(9-11-21)12-13-23;3-2(4,5)1(6)7/h2-3,14-15,23H,4-13,19H2,1H3;(H,6,7)
InChIKeyUQTPZTRZRQSOET-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.25
Rot. Bonds4

About 2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid

2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 68683699) has the molecular formula C20H31F3N4O3 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID68683699
Molecular FormulaC20H31F3N4O3
Molecular Weight432.49 g/mol
Exact Mass432.23
IUPAC Name2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2cc(N3CCN(CCO)CC3)ccc2N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.C2HF3O2/c1-15-4-6-22(7-5-15)18-14-16(2-3-17(18)19)21-10-8-20(9-11-21)12-13-23;3-2(4,5)1(6)7/h2-3,14-15,23H,4-13,19H2,1H3;(H,6,7)
InChIKeyUQTPZTRZRQSOET-UHFFFAOYSA-N
XLogP2.25
TPSA93.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Aep-IN-1
CID 164516839
Ethyl 1-[4-amino-3-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-4-carboxylate
CID 168297073
2-(4-Methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid
CID 68500948
2-(4-Fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)aniline;2,2,2-trifluoroacetic acid
CID 68681960
2-(4-Methylpiperidin-1-yl)-4-piperazin-1-ylaniline;2,2,2-trifluoroacetic acid
CID 68682020
4-(4-Methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid
CID 68684654
2,2,2-trifluoro-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]acetamide
CID 87539406
2,2,2-trifluoro-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 87539809
2,2,2-trifluoro-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetamide
CID 87540006
2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol
CID 138661832
Fluoro 2-[4-[2-(2-amino-5-piperazin-1-ylanilino)-2-oxoethyl]piperidin-1-yl]acetate
CID 141872920
Ethyl 2-[4-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]piperazin-1-yl]acetate
CID 164897601

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid (CID 68683699) is 2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid is CC1CCN(c2cc(N3CCN(CCO)CC3)ccc2N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is UQTPZTRZRQSOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.C2HF3O2/c1-15-4-6-22(7-5-15)18-14-16(2-3-17(18)19)21-10-8-20(9-11-21)12-13-23;3-2(4,5)1(6)7/h2-3,14-15,23H,4-13,19H2,1H3;(H,6,7).
What are the key properties of 2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 432.49 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-3-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68683699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).