1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

C25H37N5O — CID 111694572

IUPAC1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESCCC(CC)(CN/C(=N\C)NCc1ccc(N2CCOC(C)C2)nc1)c1ccccc1
InChIInChI=1S/C25H37N5O/c1-5-25(6-2,22-10-8-7-9-11-22)19-29-24(26-4)28-17-21-12-13-23(27-16-21)30-14-15-31-20(3)18-30/h7-13,16,20H,5-6,14-15,17-19H2,1-4H3,(H2,26,28,29)
InChIKeyDBVXOZCAMBVQHN-UHFFFAOYSA-N
MW423.61 g/mol
LogP3.73
Rot. Bonds8

About 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111694572) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111694572
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC Name1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESCCC(CC)(CN/C(=N\C)NCc1ccc(N2CCOC(C)C2)nc1)c1ccccc1
InChIInChI=1S/C25H37N5O/c1-5-25(6-2,22-10-8-7-9-11-22)19-29-24(26-4)28-17-21-12-13-23(27-16-21)30-14-15-31-20(3)18-30/h7-13,16,20H,5-6,14-15,17-19H2,1-4H3,(H2,26,28,29)
InChIKeyDBVXOZCAMBVQHN-UHFFFAOYSA-N
XLogP3.73
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 53.73
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'}

Analyze 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111608301
1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111149881
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111892061
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111855108
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848032
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873687
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111846633
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111583942
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 109417320
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 110915666
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892937
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349615

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (CID 111694572) is 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is CCC(CC)(CN/C(=N\C)NCc1ccc(N2CCOC(C)C2)nc1)c1ccccc1.
What is the InChIKey of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is DBVXOZCAMBVQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O/c1-5-25(6-2,22-10-8-7-9-11-22)19-29-24(26-4)28-17-21-12-13-23(27-16-21)30-14-15-31-20(3)18-30/h7-13,16,20H,5-6,14-15,17-19H2,1-4H3,(H2,26,28,29).
What are the key properties of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 423.61 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111694572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).