ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C20H35F3IN5O3 — CID 110038988

IUPACethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2CCCC(C(F)(F)F)C2)CC1.I
InChIInChI=1S/C20H34F3N5O3.HI/c1-4-31-19(30)28-10-8-15(9-11-28)25-18(24-13-17(29)27(2)3)26-16-7-5-6-14(12-16)20(21,22)23;/h14-16H,4-13H2,1-3H3,(H2,24,25,26);1H
InChIKeyUWLFMNRUUBWCDS-UHFFFAOYSA-N
MW577.43 g/mol
LogP2.97
Rot. Bonds5

About ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110038988) has the molecular formula C20H35F3IN5O3 and a molecular weight of 577.43 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID110038988
Molecular FormulaC20H35F3IN5O3
Molecular Weight577.43 g/mol
Exact Mass577.17
IUPAC Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2CCCC(C(F)(F)F)C2)CC1.I
InChIInChI=1S/C20H34F3N5O3.HI/c1-4-31-19(30)28-10-8-15(9-11-28)25-18(24-13-17(29)27(2)3)26-16-7-5-6-14(12-16)20(21,22)23;/h14-16H,4-13H2,1-3H3,(H2,24,25,26);1H
InChIKeyUWLFMNRUUBWCDS-UHFFFAOYSA-N
XLogP2.97
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.43
LogP ≤ 52.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110038988) is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2CCCC(C(F)(F)F)C2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is UWLFMNRUUBWCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3N5O3.HI/c1-4-31-19(30)28-10-8-15(9-11-28)25-18(24-13-17(29)27(2)3)26-16-7-5-6-14(12-16)20(21,22)23;/h14-16H,4-13H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 577.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110038988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).