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

C23H33N5O — CID 109458712

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OC)c1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H33N5O/c1-4-24-23(26-16-20-10-12-25-22(15-20)29-3)27-21-11-13-28(18(2)14-21)17-19-8-6-5-7-9-19/h5-10,12,15,18,21H,4,11,13-14,16-17H2,1-3H3,(H2,24,26,27)
InChIKeyQKSJLSLQLUQJKN-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.20
Rot. Bonds7

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine (PubChem CID 109458712) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
PubChem CID109458712
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OC)c1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H33N5O/c1-4-24-23(26-16-20-10-12-25-22(15-20)29-3)27-21-11-13-28(18(2)14-21)17-19-8-6-5-7-9-19/h5-10,12,15,18,21H,4,11,13-14,16-17H2,1-3H3,(H2,24,26,27)
InChIKeyQKSJLSLQLUQJKN-UHFFFAOYSA-N
XLogP3.20
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.20
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-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
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
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-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109457787
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-(2-methylpropyl)guanidine
CID 109458980
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-pyridin-3-yloxyethyl)guanidine
CID 109459406
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-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109463620
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
CID 109457413

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine (CID 109458712) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(OC)c1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The InChIKey is QKSJLSLQLUQJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-4-24-23(26-16-20-10-12-25-22(15-20)29-3)27-21-11-13-28(18(2)14-21)17-19-8-6-5-7-9-19/h5-10,12,15,18,21H,4,11,13-14,16-17H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine has a molecular weight of 395.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 109458712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).