methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C20H28N6O2 — CID 111253449

IUPACmethyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccc(-n2nc(C)cc2C)nc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H28N6O2/c1-14-11-15(2)26(24-14)18-6-5-16(12-22-18)13-23-20(21-3)25-9-7-17(8-10-25)19(27)28-4/h5-6,11-12,17H,7-10,13H2,1-4H3,(H,21,23)
InChIKeyMZLWEMKUZSYLQH-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.84
Rot. Bonds4

About methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253449) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253449
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Namemethyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccc(-n2nc(C)cc2C)nc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H28N6O2/c1-14-11-15(2)26(24-14)18-6-5-16(12-22-18)13-23-20(21-3)25-9-7-17(8-10-25)19(27)28-4/h5-6,11-12,17H,7-10,13H2,1-4H3,(H,21,23)
InChIKeyMZLWEMKUZSYLQH-UHFFFAOYSA-N
XLogP1.84
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428118
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722779
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444240
ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328564
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220222
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboxamide
CID 51128779
methyl 1-[N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254225
1-cyclopropyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-(2-hydroxyethyl)urea
CID 110896107
ethyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157339
methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254239
1-(cyclobutylmethyl)-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]urea
CID 51084393

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111253449) is methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCc1ccc(-n2nc(C)cc2C)nc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is MZLWEMKUZSYLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-14-11-15(2)26(24-14)18-6-5-16(12-22-18)13-23-20(21-3)25-9-7-17(8-10-25)19(27)28-4/h5-6,11-12,17H,7-10,13H2,1-4H3,(H,21,23).
What are the key properties of methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).