ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H32F3IN6O3 — CID 111330271

IUPACethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H31F3N6O3.HI/c1-4-23-16(26-14-6-11-28(12-7-14)17(29)31-5-2)25-9-8-18(30,19(20,21)22)15-24-10-13-27(15)3;/h10,13-14,30H,4-9,11-12H2,1-3H3,(H2,23,25,26);1H
InChIKeyIJQVQENGRTWYSC-UHFFFAOYSA-N
MW576.40 g/mol
LogP2.35
Rot. Bonds7

About ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111330271) has the molecular formula C19H32F3IN6O3 and a molecular weight of 576.40 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111330271
Molecular FormulaC19H32F3IN6O3
Molecular Weight576.40 g/mol
Exact Mass576.15
IUPAC Nameethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H31F3N6O3.HI/c1-4-23-16(26-14-6-11-28(12-7-14)17(29)31-5-2)25-9-8-18(30,19(20,21)22)15-24-10-13-27(15)3;/h10,13-14,30H,4-9,11-12H2,1-3H3,(H2,23,25,26);1H
InChIKeyIJQVQENGRTWYSC-UHFFFAOYSA-N
XLogP2.35
TPSA104.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.40
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

US10030012, Example 13
CID 78318803
tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate
CID 86801154
ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate
CID 95126109
(3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546696
tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate
CID 154956450
3-Hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]propan-1-one
CID 154967396
3-[1-(Difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 162569400
3-[1-(2-Fluoro-2-methylpropyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 164050285
Ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate
CID 43244198
1-Propan-2-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 45827982
1-Ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 45827984
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 47020032

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111330271) is ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is IJQVQENGRTWYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N6O3.HI/c1-4-23-16(26-14-6-11-28(12-7-14)17(29)31-5-2)25-9-8-18(30,19(20,21)22)15-24-10-13-27(15)3;/h10,13-14,30H,4-9,11-12H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 576.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111330271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).