ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C18H31N5O2 — CID 75371510

IUPACethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCn2nc(C)cc2C)CC1
InChIInChI=1S/C18H31N5O2/c1-5-25-17(24)16-7-11-22(12-8-16)18(19-4)20-9-6-10-23-15(3)13-14(2)21-23/h13,16H,5-12H2,1-4H3,(H,19,20)
InChIKeyXQBMZJFIBJCXIO-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.74
Rot. Bonds6

About ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 75371510) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID75371510
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Nameethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCn2nc(C)cc2C)CC1
InChIInChI=1S/C18H31N5O2/c1-5-25-17(24)16-7-11-22(12-8-16)18(19-4)20-9-6-10-23-15(3)13-14(2)21-23/h13,16H,5-12H2,1-4H3,(H,19,20)
InChIKeyXQBMZJFIBJCXIO-UHFFFAOYSA-N
XLogP1.74
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511091
ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155642
ethyl 1-[N-[3-(4-benzylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157461
1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-N-propylpiperidine-1,4-dicarboxamide
CID 86999451
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
ethyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156722
ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155884
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 1-[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156205
ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156336
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205172

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 75371510) is ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCCn2nc(C)cc2C)CC1.
What is the InChIKey of ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is XQBMZJFIBJCXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-5-25-17(24)16-7-11-22(12-8-16)18(19-4)20-9-6-10-23-15(3)13-14(2)21-23/h13,16H,5-12H2,1-4H3,(H,19,20).
What are the key properties of ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 75371510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).