ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H28F3IN4O2 — CID 111329161

IUPACethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H27F3N4O2.HI/c1-3-23-17(24-13-14-5-7-15(8-6-14)19(20,21)22)25-16-9-11-26(12-10-16)18(27)28-4-2;/h5-8,16H,3-4,9-13H2,1-2H3,(H2,23,24,25);1H
InChIKeyYCZYORWIGSJRBZ-UHFFFAOYSA-N
MW528.36 g/mol
LogP4.00
Rot. Bonds5

About ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111329161) has the molecular formula C19H28F3IN4O2 and a molecular weight of 528.36 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111329161
Molecular FormulaC19H28F3IN4O2
Molecular Weight528.36 g/mol
Exact Mass528.12
IUPAC Nameethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H27F3N4O2.HI/c1-3-23-17(24-13-14-5-7-15(8-6-14)19(20,21)22)25-16-9-11-26(12-10-16)18(27)28-4-2;/h5-8,16H,3-4,9-13H2,1-2H3,(H2,23,24,25);1H
InChIKeyYCZYORWIGSJRBZ-UHFFFAOYSA-N
XLogP4.00
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329426
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327591
ethyl 4-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329465
ethyl 4-[[N-ethyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328080
ethyl 4-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328047
ethyl 4-[[N-ethyl-N'-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111967522
1-cyclopentyl-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990048
ethyl 4-[[N'-[(3-chloro-4-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327541
ethyl 4-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328397
ethyl 4-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327607

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111329161) is ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is YCZYORWIGSJRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2.HI/c1-3-23-17(24-13-14-5-7-15(8-6-14)19(20,21)22)25-16-9-11-26(12-10-16)18(27)28-4-2;/h5-8,16H,3-4,9-13H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 528.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111329161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).