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

C20H34F3N5O3 — CID 110038989

IUPACethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C20H34F3N5O3/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)
InChIKeyBBKAMOWMKZUAQE-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.35
Rot. Bonds5

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

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 110038989) has the molecular formula C20H34F3N5O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID110038989
Molecular FormulaC20H34F3N5O3
Molecular Weight449.52 g/mol
Exact Mass449.26
IUPAC Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C20H34F3N5O3/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)
InChIKeyBBKAMOWMKZUAQE-UHFFFAOYSA-N
XLogP2.35
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.35
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 110038989) is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2CCCC(C(F)(F)F)C2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is BBKAMOWMKZUAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3N5O3/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).
What are the key properties of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 449.52 g/mol, XLogP of 2.35, 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 is sourced from PubChem (CID 110038989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).