ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C20H28F3N3O6 — CID 25010850

IUPACethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCC(NCCNC(=O)c2cccc(OC)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O4.C2HF3O2/c1-3-25-18(23)21-11-7-15(8-12-21)19-9-10-20-17(22)14-5-4-6-16(13-14)24-2;3-2(4,5)1(6)7/h4-6,13,15,19H,3,7-12H2,1-2H3,(H,20,22);(H,6,7)
InChIKeyPLSRIYIFGULCPP-UHFFFAOYSA-N
MW463.45 g/mol
LogP2.27
Rot. Bonds7

About ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 25010850) has the molecular formula C20H28F3N3O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID25010850
Molecular FormulaC20H28F3N3O6
Molecular Weight463.45 g/mol
Exact Mass463.19
IUPAC Nameethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCC(NCCNC(=O)c2cccc(OC)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O4.C2HF3O2/c1-3-25-18(23)21-11-7-15(8-12-21)19-9-10-20-17(22)14-5-4-6-16(13-14)24-2;3-2(4,5)1(6)7/h4-6,13,15,19H,3,7-12H2,1-2H3,(H,20,22);(H,6,7)
InChIKeyPLSRIYIFGULCPP-UHFFFAOYSA-N
XLogP2.27
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 25010850) is ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)N1CCC(NCCNC(=O)c2cccc(OC)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is PLSRIYIFGULCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4.C2HF3O2/c1-3-25-18(23)21-11-7-15(8-12-21)19-9-10-20-17(22)14-5-4-6-16(13-14)24-2;3-2(4,5)1(6)7/h4-6,13,15,19H,3,7-12H2,1-2H3,(H,20,22);(H,6,7).
What are the key properties of ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 463.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25010850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).