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

C22H32IN5O2 — CID 110994908

IUPACethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(-n2cccn2)cc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C22H31N5O2.HI/c1-3-23-22(26-15-5-7-19(17-26)21(28)29-4-2)24-14-12-18-8-10-20(11-9-18)27-16-6-13-25-27;/h6,8-11,13,16,19H,3-5,7,12,14-15,17H2,1-2H3,(H,23,24);1H
InChIKeyLKUPUQADLUNOCP-UHFFFAOYSA-N
MW525.44 g/mol
LogP3.27
Rot. Bonds7

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

ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994908) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994908
Molecular FormulaC22H32IN5O2
Molecular Weight525.44 g/mol
Exact Mass525.16
IUPAC Nameethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(-n2cccn2)cc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C22H31N5O2.HI/c1-3-23-22(26-15-5-7-19(17-26)21(28)29-4-2)24-14-12-18-8-10-20(11-9-18)27-16-6-13-25-27;/h6,8-11,13,16,19H,3-5,7,12,14-15,17H2,1-2H3,(H,23,24);1H
InChIKeyLKUPUQADLUNOCP-UHFFFAOYSA-N
XLogP3.27
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 1-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993732
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047
ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995048
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994924
ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993883
ethyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994168
ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993628
ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993182
ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993272
ethyl 1-[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993874
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994586

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994908) is ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CCc1ccc(-n2cccn2)cc1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is LKUPUQADLUNOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-3-23-22(26-15-5-7-19(17-26)21(28)29-4-2)24-14-12-18-8-10-20(11-9-18)27-16-6-13-25-27;/h6,8-11,13,16,19H,3-5,7,12,14-15,17H2,1-2H3,(H,23,24);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).