4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid

C18H27F3N4O2 — CID 68684654

IUPAC4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(N)c(N3CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4.C2HF3O2/c1-18-9-11-19(12-10-18)14-5-6-15(17)16(13-14)20-7-3-2-4-8-20;3-2(4,5)1(6)7/h5-6,13H,2-4,7-12,17H2,1H3;(H,6,7)
InChIKeyQPBHRPIRXQWQLG-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.64
Rot. Bonds2

About 4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid

4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid (PubChem CID 68684654) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid
PubChem CID68684654
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(N)c(N3CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4.C2HF3O2/c1-18-9-11-19(12-10-18)14-5-6-15(17)16(13-14)20-7-3-2-4-8-20;3-2(4,5)1(6)7/h5-6,13H,2-4,7-12,17H2,1H3;(H,6,7)
InChIKeyQPBHRPIRXQWQLG-UHFFFAOYSA-N
XLogP2.64
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid (CID 68684654) is 4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(N)c(N3CCCCC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid?
The InChIKey is QPBHRPIRXQWQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4.C2HF3O2/c1-18-9-11-19(12-10-18)14-5-6-15(17)16(13-14)20-7-3-2-4-8-20;3-2(4,5)1(6)7/h5-6,13H,2-4,7-12,17H2,1H3;(H,6,7).
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid?
4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid has a molecular weight of 388.43 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68684654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).