1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde

C31H57F3N4O11 — CID 161235361

IUPAC1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCOCCOCCOCC(=O)N1CCC(N)CC1.COCCOCCOCC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.O=CC(F)(F)F
InChIInChI=1S/C17H32N2O6.C12H24N2O4.C2HF3O/c1-17(2,3)25-16(21)18-14-5-7-19(8-6-14)15(20)13-24-12-11-23-10-9-22-4;1-16-6-7-17-8-9-18-10-12(15)14-4-2-11(13)3-5-14;3-2(4,5)1-6/h14H,5-13H2,1-4H3,(H,18,21);11H,2-10,13H2,1H3;1H
InChIKeyUZHHJFBBNXDAHY-UHFFFAOYSA-N
MW718.81 g/mol
LogP1.54
Rot. Bonds17

About 1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde

1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 161235361) has the molecular formula C31H57F3N4O11 and a molecular weight of 718.81 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde
PubChem CID161235361
Molecular FormulaC31H57F3N4O11
Molecular Weight718.81 g/mol
Exact Mass718.40
IUPAC Name1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCOCCOCCOCC(=O)N1CCC(N)CC1.COCCOCCOCC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.O=CC(F)(F)F
InChIInChI=1S/C17H32N2O6.C12H24N2O4.C2HF3O/c1-17(2,3)25-16(21)18-14-5-7-19(8-6-14)15(20)13-24-12-11-23-10-9-22-4;1-16-6-7-17-8-9-18-10-12(15)14-4-2-11(13)3-5-14;3-2(4,5)1-6/h14H,5-13H2,1-4H3,(H,18,21);11H,2-10,13H2,1H3;1H
InChIKeyUZHHJFBBNXDAHY-UHFFFAOYSA-N
XLogP1.54
TPSA177.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde (CID 161235361) is 1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde is COCCOCCOCC(=O)N1CCC(N)CC1.COCCOCCOCC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.O=CC(F)(F)F.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde?
The InChIKey is UZHHJFBBNXDAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O6.C12H24N2O4.C2HF3O/c1-17(2,3)25-16(21)18-14-5-7-19(8-6-14)15(20)13-24-12-11-23-10-9-22-4;1-16-6-7-17-8-9-18-10-12(15)14-4-2-11(13)3-5-14;3-2(4,5)1-6/h14H,5-13H2,1-4H3,(H,18,21);11H,2-10,13H2,1H3;1H.
What are the key properties of 1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde?
1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 718.81 g/mol, XLogP of 1.54, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanone;tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161235361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).