ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

C22H32F3N5O4 — CID 70059880

IUPACethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3)CC2)cc1
InChIInChI=1S/C20H31N5O2.C2HF3O2/c1-2-27-19(26)15-23-9-7-18(8-10-23)25-13-11-24(12-14-25)17-5-3-16(4-6-17)20(21)22;3-2(4,5)1(6)7/h3-6,18H,2,7-15H2,1H3,(H3,21,22);(H,6,7)
InChIKeyGKOFINRLMGGEPZ-UHFFFAOYSA-N
MW487.52 g/mol
LogP1.75
Rot. Bonds6

About ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70059880) has the molecular formula C22H32F3N5O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID70059880
Molecular FormulaC22H32F3N5O4
Molecular Weight487.52 g/mol
Exact Mass487.24
IUPAC Nameethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3)CC2)cc1
InChIInChI=1S/C20H31N5O2.C2HF3O2/c1-2-27-19(26)15-23-9-7-18(8-10-23)25-13-11-24(12-14-25)17-5-3-16(4-6-17)20(21)22;3-2(4,5)1(6)7/h3-6,18H,2,7-15H2,1H3,(H3,21,22);(H,6,7)
InChIKeyGKOFINRLMGGEPZ-UHFFFAOYSA-N
XLogP1.75
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 70059880) is ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is GKOFINRLMGGEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.C2HF3O2/c1-2-27-19(26)15-23-9-7-18(8-10-23)25-13-11-24(12-14-25)17-5-3-16(4-6-17)20(21)22;3-2(4,5)1(6)7/h3-6,18H,2,7-15H2,1H3,(H3,21,22);(H,6,7).
What are the key properties of ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 487.52 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70059880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).