1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine

C23H32N4O — CID 109457816

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H32N4O/c1-3-24-23(25-16-19-9-11-22(28)12-10-19)26-21-13-14-27(18(2)15-21)17-20-7-5-4-6-8-20/h4-12,18,21,28H,3,13-17H2,1-2H3,(H2,24,25,26)
InChIKeyLBLLWUJYOGCRAI-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.50
Rot. Bonds6

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine (PubChem CID 109457816) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
PubChem CID109457816
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H32N4O/c1-3-24-23(25-16-19-9-11-22(28)12-10-19)26-21-13-14-27(18(2)15-21)17-20-7-5-4-6-8-20/h4-12,18,21,28H,3,13-17H2,1-2H3,(H2,24,25,26)
InChIKeyLBLLWUJYOGCRAI-UHFFFAOYSA-N
XLogP3.50
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109458515
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 109459448
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109457532
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 109458943
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 109457790
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109458712
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109458759
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
CID 109457413
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 109458083
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109457771

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine (CID 109457816) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine?
The InChIKey is LBLLWUJYOGCRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-3-24-23(25-16-19-9-11-22(28)12-10-19)26-21-13-14-27(18(2)15-21)17-20-7-5-4-6-8-20/h4-12,18,21,28H,3,13-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine has a molecular weight of 380.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine is sourced from PubChem (CID 109457816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).