ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate

C20H27N5O2 — CID 110993777

IUPACethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccn(-c3ccccc3)n2)C1
InChIInChI=1S/C20H27N5O2/c1-3-27-19(26)16-8-7-12-24(15-16)20(21-2)22-14-17-11-13-25(23-17)18-9-5-4-6-10-18/h4-6,9-11,13,16H,3,7-8,12,14-15H2,1-2H3,(H,21,22)
InChIKeyHJEJVKMRRIWTMA-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.22
Rot. Bonds5

About ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993777) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993777
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Nameethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccn(-c3ccccc3)n2)C1
InChIInChI=1S/C20H27N5O2/c1-3-27-19(26)16-8-7-12-24(15-16)20(21-2)22-14-17-11-13-25(23-17)18-9-5-4-6-10-18/h4-6,9-11,13,16H,3,7-8,12,14-15H2,1-2H3,(H,21,22)
InChIKeyHJEJVKMRRIWTMA-UHFFFAOYSA-N
XLogP2.22
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.22
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'}

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Related Compounds

ethyl 1-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994600
ethyl 1-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993732
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757
ethyl 1-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994885
ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110995019
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl 1-[N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993166
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328454
ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992996
ethyl 1-[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993347

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate (CID 110993777) is ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCc2ccn(-c3ccccc3)n2)C1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is HJEJVKMRRIWTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-27-19(26)16-8-7-12-24(15-16)20(21-2)22-14-17-11-13-25(23-17)18-9-5-4-6-10-18/h4-6,9-11,13,16H,3,7-8,12,14-15H2,1-2H3,(H,21,22).
What are the key properties of ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).