1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C21H31N5S — CID 111524676

IUPAC1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC1CCCCN1Cc1ccccc1
InChIInChI=1S/C21H31N5S/c1-3-22-21(25-15-20-23-13-17(2)27-20)24-14-19-11-7-8-12-26(19)16-18-9-5-4-6-10-18/h4-6,9-10,13,19H,3,7-8,11-12,14-16H2,1-2H3,(H2,22,24,25)
InChIKeyLYKDRBUAMNGJGN-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.56
Rot. Bonds7

About 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111524676) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111524676
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC1CCCCN1Cc1ccccc1
InChIInChI=1S/C21H31N5S/c1-3-22-21(25-15-20-23-13-17(2)27-20)24-14-19-11-7-8-12-26(19)16-18-9-5-4-6-10-18/h4-6,9-10,13,19H,3,7-8,11-12,14-16H2,1-2H3,(H2,22,24,25)
InChIKeyLYKDRBUAMNGJGN-UHFFFAOYSA-N
XLogP3.56
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.56
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-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-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956405
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523553
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-[(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-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111524619
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
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655657
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111524676) is 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCC1CCCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is LYKDRBUAMNGJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-3-22-21(25-15-20-23-13-17(2)27-20)24-14-19-11-7-8-12-26(19)16-18-9-5-4-6-10-18/h4-6,9-10,13,19H,3,7-8,11-12,14-16H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 385.58 g/mol, XLogP of 3.56, 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-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111524676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).