1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine

C21H32N6 — CID 111956405

IUPAC1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC1CCCCN1Cc1ccccc1
InChIInChI=1S/C21H32N6/c1-3-22-21(23-15-19-12-13-25-26(19)2)24-16-20-11-7-8-14-27(20)17-18-9-5-4-6-10-18/h4-6,9-10,12-13,20H,3,7-8,11,14-17H2,1-2H3,(H2,22,23,24)
InChIKeyYREGHGVYGIZBCC-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.53
Rot. Bonds7

About 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111956405) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111956405
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC1CCCCN1Cc1ccccc1
InChIInChI=1S/C21H32N6/c1-3-22-21(23-15-19-12-13-25-26(19)2)24-16-20-11-7-8-14-27(20)17-18-9-5-4-6-10-18/h4-6,9-10,12-13,20H,3,7-8,11,14-17H2,1-2H3,(H2,22,23,24)
InChIKeyYREGHGVYGIZBCC-UHFFFAOYSA-N
XLogP2.53
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(1-butylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954137
1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430959
1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109430958
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524676
tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111956393
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655657
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine
CID 111582894
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955892
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111583496
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111583204
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111583731
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111956405) is 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCC1CCCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is YREGHGVYGIZBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-3-22-21(23-15-19-12-13-25-26(19)2)24-16-20-11-7-8-14-27(20)17-18-9-5-4-6-10-18/h4-6,9-10,12-13,20H,3,7-8,11,14-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 368.53 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111956405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).