1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

C22H33N5OS — CID 111308678

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1scnc1C)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C22H33N5OS/c1-4-23-22(25-15-21-17(2)26-16-29-21)24-14-20(27-12-6-5-7-13-27)18-8-10-19(28-3)11-9-18/h8-11,16,20H,4-7,12-15H2,1-3H3,(H2,23,24,25)
InChIKeyACEWCUZSORHZDN-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.74
Rot. Bonds8

About 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111308678) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111308678
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1scnc1C)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C22H33N5OS/c1-4-23-22(25-15-21-17(2)26-16-29-21)24-14-20(27-12-6-5-7-13-27)18-8-10-19(28-3)11-9-18/h8-11,16,20H,4-7,12-15H2,1-3H3,(H2,23,24,25)
InChIKeyACEWCUZSORHZDN-UHFFFAOYSA-N
XLogP3.74
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
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

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111964736
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292067
1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111309025
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111291305
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111291669
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111292053
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111795332
1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967406
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774629
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 109420413
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111309564

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111308678) is 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1scnc1C)NCC(c1ccc(OC)cc1)N1CCCCC1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is ACEWCUZSORHZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-4-23-22(25-15-21-17(2)26-16-29-21)24-14-20(27-12-6-5-7-13-27)18-8-10-19(28-3)11-9-18/h8-11,16,20H,4-7,12-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 415.61 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111308678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).