ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H33IN6O2 — CID 111327959

IUPACethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)Cn1cccn1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H32N6O2.HI/c1-4-19-17(20-13-15(3)14-24-10-6-9-21-24)22-16-7-11-23(12-8-16)18(25)26-5-2;/h6,9-10,15-16H,4-5,7-8,11-14H2,1-3H3,(H2,19,20,22);1H
InChIKeyFPWNWOVROHNTOF-UHFFFAOYSA-N
MW492.41 g/mol
LogP2.31
Rot. Bonds7

About ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111327959) has the molecular formula C18H33IN6O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111327959
Molecular FormulaC18H33IN6O2
Molecular Weight492.41 g/mol
Exact Mass492.17
IUPAC Nameethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)Cn1cccn1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H32N6O2.HI/c1-4-19-17(20-13-15(3)14-24-10-6-9-21-24)22-16-7-11-23(12-8-16)18(25)26-5-2;/h6,9-10,15-16H,4-5,7-8,11-14H2,1-3H3,(H2,19,20,22);1H
InChIKeyFPWNWOVROHNTOF-UHFFFAOYSA-N
XLogP2.31
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915425
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111924063
ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111516205
N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927691
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327651
ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328471
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111503306
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111789922

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111327959) is ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(C)Cn1cccn1)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is FPWNWOVROHNTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2.HI/c1-4-19-17(20-13-15(3)14-24-10-6-9-21-24)22-16-7-11-23(12-8-16)18(25)26-5-2;/h6,9-10,15-16H,4-5,7-8,11-14H2,1-3H3,(H2,19,20,22);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111327959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).