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

C28H40N4O — CID 109459204

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C28H40N4O/c1-3-29-27(30-22-28(15-18-33-19-16-28)25-12-8-5-9-13-25)31-26-14-17-32(23(2)20-26)21-24-10-6-4-7-11-24/h4-13,23,26H,3,14-22H2,1-2H3,(H2,29,30,31)
InChIKeyIIYPRZMVAJDWDV-UHFFFAOYSA-N
MW448.66 g/mol
LogP4.34
Rot. Bonds7

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 109459204) has the molecular formula C28H40N4O and a molecular weight of 448.66 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID109459204
Molecular FormulaC28H40N4O
Molecular Weight448.66 g/mol
Exact Mass448.32
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C28H40N4O/c1-3-29-27(30-22-28(15-18-33-19-16-28)25-12-8-5-9-13-25)31-26-14-17-32(23(2)20-26)21-24-10-6-4-7-11-24/h4-13,23,26H,3,14-22H2,1-2H3,(H2,29,30,31)
InChIKeyIIYPRZMVAJDWDV-UHFFFAOYSA-N
XLogP4.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 54.34
H-Bond Donors ≤ 52
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)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109459067
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine
CID 109458700
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466
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-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109440941
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109459431
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 109457790
2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 109458992

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine (CID 109459204) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is IIYPRZMVAJDWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O/c1-3-29-27(30-22-28(15-18-33-19-16-28)25-12-8-5-9-13-25)31-26-14-17-32(23(2)20-26)21-24-10-6-4-7-11-24/h4-13,23,26H,3,14-22H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 448.66 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 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-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 109459204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).