ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C18H32F3N5O2 — CID 111822499

IUPACethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCC2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H32F3N5O2/c1-2-28-17(27)26-11-6-15(7-12-26)24-16(22)23-8-3-14-4-9-25(10-5-14)13-18(19,20)21/h14-15H,2-13H2,1H3,(H3,22,23,24)
InChIKeyKCOHJYWDYKCYJC-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.18
Rot. Bonds6

About ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111822499) has the molecular formula C18H32F3N5O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111822499
Molecular FormulaC18H32F3N5O2
Molecular Weight407.48 g/mol
Exact Mass407.25
IUPAC Nameethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCC2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H32F3N5O2/c1-2-28-17(27)26-11-6-15(7-12-26)24-16(22)23-8-3-14-4-9-25(10-5-14)13-18(19,20)21/h14-15H,2-13H2,1H3,(H3,22,23,24)
InChIKeyKCOHJYWDYKCYJC-UHFFFAOYSA-N
XLogP2.18
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111822499) is ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCC2CCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is KCOHJYWDYKCYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O2/c1-2-28-17(27)26-11-6-15(7-12-26)24-16(22)23-8-3-14-4-9-25(10-5-14)13-18(19,20)21/h14-15H,2-13H2,1H3,(H3,22,23,24).
What are the key properties of ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111822499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).